Benzenesulfonic acid, 4-[(2-methyl-2-propenyl)oxy]-, sodium salt (CED0174449)

Record Information

Version

1.0

Creation Date

2016-05-19 03:07:56 UTC

Update Date

2026-08-26 17:57:52 UTC

SynCED ID

CED0174449

Secondary Accession Numbers

CHEM009609

Identification

Common Name

Benzenesulfonic acid, 4-[(2-methyl-2-propenyl)oxy]-, sodium salt

Class

Small Molecule

Description

Benzenesulfonic acid, 4-[(2-methyl-2-propenyl)oxy]-, sodium salt belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C10H11NaO4S and an average molecular weight of 250.24 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 4-[(2-methylprop-2-en-1-yl)oxy]benzene-1-sulfonic acid	Generator
Sodium 4-[(2-methylprop-2-en-1-yl)oxy]benzene-1-sulphonate	Generator
Sodium 4-[(2-methylprop-2-en-1-yl)oxy]benzene-1-sulphonic acid	Generator
4-Sulfophenylmethallyl ether	MeSH
4-Sulfophenylmethallyl ether, sodium salt	MeSH
SPME	MeSH

Chemical Formula

C₁₀H₁₁NaO₄S

Average Molecular Mass

250.240 g/mol

Monoisotopic Mass

250.028 g/mol

CAS Registry Number

1208-67-9

IUPAC Name

sodium 4-[(2-methylprop-2-en-1-yl)oxy]benzene-1-sulfonate

Traditional Name

sodium 4-[(2-methylprop-2-en-1-yl)oxy]benzenesulfonate

SMILES

[Na+].CC(=C)COC1=CC=C(C=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);/q;+1/p-1

InChI Key

QAGISKMUKULVAU-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Phenoxy compound
Phenol ether
Alkyl aryl ether
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Ether
Organic alkali metal salt
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Organic sodium salt
Organic salt
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.69 g/L	ALOGPS
logP	1.67	ALOGPS
logP	1.97	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.47 m³·mol⁻¹	ChemAxon
Polarizability	22.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1290000000-b2f6b9d2fcdb6a207b7b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pba-9730000000-e307f6c82586af073c14	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-071ac56d98310d3649b3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-1910f772e2227c10841f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0390000000-c12750c34b4b3adaefc4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6s-9640000000-63e21174841a7bbf1656	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000640	Embroidering And Tufting?Embroidering and tufting processes often involve the use of synthetic chemicals such as dyes, adhesives, and finishing agents.	Textiles, leather & furnishings	PubChem
CEDs000647	Multicolour Dyeing?Multicolour dyeing involves the application of multiple synthetic dyes to textiles and other materials to achieve vibrant, diverse color patterns.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000669	PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.	Fire suppression systems & agents	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.333 Statistical Significance 0.0401 Supporting Reference Compounds 400 E-value 312.565
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.333 Statistical Significance 0.0247 Supporting Reference Compounds 269 E-value 192.521
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.333 Statistical Significance 0.0119 Supporting Reference Compounds 166 E-value 93.0298
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.333 Statistical Significance 0.0374 Supporting Reference Compounds 292 E-value 291.312
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.333 Statistical Significance 0.0292 Supporting Reference Compounds 176 E-value 227.242
Click to view 3D structure	Dual specificity protein phosphatase 5	Q16690	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Matrilysin	P09237	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.333 Statistical Significance 0.0252 Supporting Reference Compounds 105 E-value 196.024
Click to view 3D structure	Amine oxidase [copper-containing] 2	O75106	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.309 Statistical Significance 3.70e-04 Supporting Reference Compounds 11 E-value 2.88042
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.308 Statistical Significance 0.0354 Supporting Reference Compounds 198 E-value 275.508
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.298 Low confidence Statistical Significance 0.0412 Supporting Reference Compounds 258 E-value 321.05
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.333 Statistical Significance 0.0658 Supporting Reference Compounds 472 E-value 512.326
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.333 Statistical Significance 0.0555 Supporting Reference Compounds 407 E-value 432.375
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.309 Statistical Significance 0.0531 Supporting Reference Compounds 315 E-value 413.302
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.333 Statistical Significance 0.0644 Supporting Reference Compounds 372 E-value 501.271
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.298 Low confidence Statistical Significance 0.0514 Supporting Reference Compounds 200 E-value 400.145
Click to view 3D structure	A disintegrin and metalloproteinase with thrombospondin motifs 4	O75173	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.288 Low confidence Statistical Significance 0.0129 Supporting Reference Compounds 79 E-value 100.192
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.333 Statistical Significance 0.0626 Supporting Reference Compounds 332 E-value 487.57
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.298 Low confidence Statistical Significance 0.049 Supporting Reference Compounds 136 E-value 381.15
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.267 Low confidence Statistical Significance 0.0094 Supporting Reference Compounds 1 E-value 73.1783
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.298 Low confidence Statistical Significance 0.0203 Supporting Reference Compounds 64 E-value 158.034
Click to view 3D structure	Meprin A subunit beta	Q16820	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.298 Low confidence Statistical Significance 0.0054 Supporting Reference Compounds 9 E-value 42.35
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.309 Statistical Significance 0.066 Supporting Reference Compounds 241 E-value 513.727
Click to view 3D structure	A disintegrin and metalloproteinase with thrombospondin motifs 5	Q9UNA0	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.288 Low confidence Statistical Significance 0.0171 Supporting Reference Compounds 79 E-value 133.511
Click to view 3D structure	Amine oxidase [copper-containing] 3	Q16853	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.31 Statistical Significance 0.0029 Supporting Reference Compounds 22 E-value 22.9655
Click to view 3D structure	Matrix metalloproteinase-16	P51512	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.269 Low confidence Statistical Significance 0.0195 Supporting Reference Compounds 29 E-value 151.728