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61714-46-3 molecular structure
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5-chloro-4-nitrothiophene-2-sulfonamide

ChemBase ID: 88058
Molecular Formular: C4H3ClN2O4S2
Molecular Mass: 242.66062
Monoisotopic Mass: 241.92227627
SMILES and InChIs

SMILES:
s1c(cc(c1Cl)[N+](=O)[O-])S(=O)(=O)N
Canonical SMILES:
[O-][N+](=O)c1cc(sc1Cl)S(=O)(=O)N
InChI:
InChI=1S/C4H3ClN2O4S2/c5-4-2(7(8)9)1-3(12-4)13(6,10)11/h1H,(H2,6,10,11)
InChIKey:
CKMLFNQCVNTKHN-UHFFFAOYSA-N

Cite this record

CBID:88058 http://www.chembase.cn/molecule-88058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-4-nitrothiophene-2-sulfonamide
IUPAC Traditional name
5-chloro-4-nitrothiophene-2-sulfonamide
Synonyms
2-Chloro-3-nitrothiophene-5-sulphonamide 97%
5-chloro-4-nitrothiophene-2-sulfonamide
CAS Number
61714-46-3
MDL Number
MFCD00219768
PubChem SID
162075098
PubChem CID
2735782

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.888293  H Acceptors
H Donor LogD (pH = 5.5) 1.2341692 
LogD (pH = 7.4) 1.1293654  Log P 1.2357394 
Molar Refractivity 45.771 cm3 Polarizability 18.622835 Å3
Polar Surface Area 105.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.743 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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