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53595-66-7 molecular structure
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5-chlorothiophene-2-sulfonamide

ChemBase ID: 10256
Molecular Formular: C4H4ClNO2S2
Molecular Mass: 197.66306
Monoisotopic Mass: 196.93719805
SMILES and InChIs

SMILES:
s1c(ccc1Cl)S(=O)(=O)N
Canonical SMILES:
Clc1ccc(s1)S(=O)(=O)N
InChI:
InChI=1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)
InChIKey:
RKLQLYBJAZBSEU-UHFFFAOYSA-N

Cite this record

CBID:10256 http://www.chembase.cn/molecule-10256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chlorothiophene-2-sulfonamide
IUPAC Traditional name
5-chlorothiophene-2-sulfonamide
Synonyms
5-Chlorothiophene-2-sulphonamide
5-Chlorothiophene-2-sulfonamide
5-Chlorothiophene-2-sulfonamide
5-氯噻吩-2-磺酰胺
CAS Number
53595-66-7
MDL Number
MFCD00052584
PubChem SID
24878625
160973563
PubChem CID
1241301

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 1.2467386  Log P 1.2957551 
Molar Refractivity 38.4463 cm3 Polarizability 16.446253 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 8.263385 
H Acceptors H Donor
LogD (pH = 5.5) 1.2950923 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-117 °C(lit.) expand Show data source
113-117°C expand Show data source
115-118°C expand Show data source
115-118°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36-45 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H4ClNO2S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 542695 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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