Benzenesulfonyl isocyanate, 4-methyl- (CED0094947)

Record Information

Version

1.0

Creation Date

2016-05-19 03:52:27 UTC

Update Date

2026-08-25 01:43:53 UTC

Accession Number

CHEM012257

Identification

Common Name

Benzenesulfonyl isocyanate, 4-methyl-

Class

Small Molecule

Description

Benzenesulfonyl isocyanate, 4-methyl- is an organic compound with the formula C8H7NO3S and an average molecular weight of 197.21 g/mol. Benzenesulfonyl isocyanate, 4-methyl- belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from eight recorded sources. These sources include household items such as badges, as well as drinking water and water supply systems. Additionally, it is associated with electrical and electronic equipment, specifically antennas, amplifiers, relays, television systems, emergency protective devices, and one other source. Regarding human interaction, the recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Tosyl isocyanic acid	Generator
4-Methylbenzene-1-sulfonyl isocyanic acid	Generator
4-Methylbenzene-1-sulphonyl isocyanate	Generator
4-Methylbenzene-1-sulphonyl isocyanic acid	Generator

Chemical Formula

C₈H₇NO₃S

Average Molecular Mass

197.210 g/mol

Monoisotopic Mass

197.015 g/mol

CAS Registry Number

4083-64-1

IUPAC Name

4-methylbenzene-1-sulfonyl isocyanate

Traditional Name

4-methylbenzenesulfonyl isocyanate

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N=C=O

InChI Identifier

InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3

InChI Key

VLJQDHDVZJXNQL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Tosyl compound
Benzenesulfonyl group
Sulfonyl isocyanate
Toluene
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
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	0.22 g/L	ALOGPS
logP	1.25	ALOGPS
logP	1.39	ChemAxon
logS	-3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.57 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	46.6 m³·mol⁻¹	ChemAxon
Polarizability	17.97 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	splash10-0002-0900000000-63f984101e26d53f788e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-1900000000-6e744b287c35d8b7df88	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fb9-9200000000-5fa40a4b3884aa40fb73	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-43e95cc489201e2b77bd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-7ef04dad66dee8e54d53	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0005-4900000000-d9ef26e924ff9f31c3fa	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2573.0	Log mg/kg	[1400:4600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
233	Brushes	Personal care & cosmetics	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
570	Badges	Household items	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available
649	Pins Clothes	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	76.4479
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	91.3171
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	162.705
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	91.3171
Click to view 3D structure	Beta-ketoacyl-ACP-synthase III	O77078	Plasmodium falciparum	Predicted (SEA)	2.41333
Click to view 3D structure	Carbonic anhydrase 2	P00921	Bos taurus	Predicted (SEA)	27.4808
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	56.1293
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	56.1293
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	295.438
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	62.3572
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	124.637
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	40.9487
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	61.1895
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	121.523
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	78.7834
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	178.197
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	42.7392
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	44.3741
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	42.7392
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	67.8067
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	71.3877
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	42.5835
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	42.5835
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	48.7336
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	225.062