O-(2-chloro-4-fluorosulfonylphenyl) n,n-dimethylcarbamothioate (CED0316299)

Record Information

Version

1.0

Creation Date

2026-09-01 17:31:28 UTC

Update Date

2026-09-01 17:31:28 UTC

SynCED ID

CED0316299

Secondary Accession Numbers

CHEM362273

Identification

Common Name

O-(2-chloro-4-fluorosulfonylphenyl) n,n-dimethylcarbamothioate

Class

Small Molecule

Description

O-(2-chloro-4-fluorosulfonylphenyl) n,n-dimethylcarbamothioate is a chemical compound with the formula C9H9ClFNO3S2. It has an average molecular weight of 297.80 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₉ClFNO₃S₂

Average Molecular Mass

Not Available

Monoisotopic Mass

296.970 g/mol

CAS Registry Number

23379-27-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN(C)C(=S)OC1=C(C=C(C=C1)S(=O)(=O)F)Cl

InChI Identifier

InChI=1S/C9H9ClFNO3S2/c1-12(2)9(16)15-8-4-3-6(5-7(8)10)17(11,13)14/h3-5H,1-2H3

InChI Key

JOEWTFJELQDOOP-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
663.0 Log mg/kg [370:1200]	Rat	LD50	oral	predicted	Not Available	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
No Sources linked to this compound

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	Protein lin-28 homolog A	Q8K3Y3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.278 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 1 E-value 19.0731
Click to view 3D structure	Photosystem II protein D1	P06402	Marchantia polymorpha	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.298 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 2 E-value 20.5522
Click to view 3D structure	C-C chemokine receptor type 2	P41597	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.29 Low confidence Statistical Significance 0.0175 Supporting Reference Compounds 72 E-value 136.392
Click to view 3D structure	C-C chemokine receptor type 4	P51679	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.29 Low confidence Statistical Significance 0.0047 Supporting Reference Compounds 36 E-value 36.5891
Click to view 3D structure	Protoporphyrinogen oxidase, mitochondrial	O24164	Nicotiana tabacum	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.258 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.4262
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.29 Low confidence Statistical Significance 0.4273 Supporting Reference Compounds 1245 E-value 3326.26
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.295 Low confidence Statistical Significance 0.1521 Supporting Reference Compounds 472 E-value 1184.32
Click to view 3D structure	Sigma intracellular receptor 2	Q8VD00	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.26406
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.29 Low confidence Statistical Significance 0.5908 Supporting Reference Compounds 1498 E-value 4599.25
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.295 Low confidence Statistical Significance 0.0288 Supporting Reference Compounds 64 E-value 224.284
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.29 Low confidence Statistical Significance 0.6392 Supporting Reference Compounds 1538 E-value 4976.43
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.28 Low confidence Statistical Significance 0.18 Supporting Reference Compounds 292 E-value 1400.97
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.295 Low confidence Statistical Significance 0.1773 Supporting Reference Compounds 372 E-value 1380.5
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.295 Low confidence Statistical Significance 0.1903 Supporting Reference Compounds 407 E-value 1481.39
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.25 Low confidence Statistical Significance 0.5046 Supporting Reference Compounds 825 E-value 3928.19
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.295 Low confidence Statistical Significance 0.1703 Supporting Reference Compounds 332 E-value 1325.77
Click to view 3D structure	Leucyl-tRNA synthetase, putative	Q386D9	Trypanosoma brucei brucei (strain 927/4 GUTat10.1)	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.238 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 1 E-value 20.7079
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.295 Low confidence Statistical Significance 0.0281 Supporting Reference Compounds 55 E-value 218.523
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.254 Low confidence Statistical Significance 0.1792 Supporting Reference Compounds 296 E-value 1395.45
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.295 Low confidence Statistical Significance 0.0333 Supporting Reference Compounds 60 E-value 259.16
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.295 Low confidence Statistical Significance 0.0398 Supporting Reference Compounds 68 E-value 310.151
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.295 Low confidence Statistical Significance 0.1453 Supporting Reference Compounds 242 E-value 1130.99
Click to view 3D structure	NH(3)-dependent NAD(+) synthetase	Q81RP3	Bacillus anthracis	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0103 Supporting Reference Compounds 1 E-value 80.5739
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.295 Low confidence Statistical Significance 0.0128 Supporting Reference Compounds 35 E-value 99.4913
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.295 Low confidence Statistical Significance 0.1047 Supporting Reference Compounds 193 E-value 815.003