ContaminantDB: ethyl [(5-chlorothiophen-2-yl)sulfonyl]carbamate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:25:29 UTC

Update Date

2016-11-09 01:23:10 UTC

Accession Number

CHEM044618

Identification

Common Name

ethyl [(5-chlorothiophen-2-yl)sulfonyl]carbamate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[(5-Chlorothiophen-2-yl)sulfonyl]ethoxycarboximidate	Generator
N-[(5-Chlorothiophen-2-yl)sulphonyl]ethoxycarboximidate	Generator
N-[(5-Chlorothiophen-2-yl)sulphonyl]ethoxycarboximidic acid	Generator

Chemical Formula

C₇H₈ClNO₄S₂

Average Molecular Mass

269.710 g/mol

Monoisotopic Mass

268.958 g/mol

CAS Registry Number

849793-87-9

IUPAC Name

N-[(5-chlorothiophen-2-yl)sulfonyl]ethoxycarboximidic acid

Traditional Name

N-(5-chlorothiophen-2-ylsulfonyl)ethoxycarboximidic acid

SMILES

CCOC(O)=NS(=O)(=O)C1=CC=C(Cl)S1

InChI Identifier

InChI=1S/C7H8ClNO4S2/c1-2-13-7(10)9-15(11,12)6-4-3-5(8)14-6/h3-4H,2H2,1H3,(H,9,10)

InChI Key

XALLJMFDLUYTTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

2,5-disubstituted thiophenes

Direct Parent

2,5-disubstituted thiophenes

Alternative Parents

Substituents

2,5-disubstituted thiophene
Aryl chloride
Aryl halide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Carbonic acid derivative
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.11 g/L	ALOGPS
logP	1.48	ALOGPS
logP	2.59	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.04	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.96 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.98 m³·mol⁻¹	ChemAxon
Polarizability	23.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0159-0590000000-80780645ed8a5033e794	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-6920000000-401e452f54a235f1a159	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9500000000-c902607b33d72f61f218	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-f2ba12c7a871189dba3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00yi-1960000000-959252b631b86bc68533	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-7940000000-e8178f69cb6cea437f16	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

24778122

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

ethyl [(5-chlorothiophen-2-yl)sulfonyl]carbamate (CHEM044618)

Structure for CHEM044618: ethyl [(5-chlorothiophen-2-yl)sulfonyl]carbamate