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859491-07-9 molecular structure
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5-(acetamidomethyl)thiophene-2-sulfonyl chloride

ChemBase ID: 244850
Molecular Formular: C7H8ClNO3S2
Molecular Mass: 253.72632
Monoisotopic Mass: 252.9634128
SMILES and InChIs

SMILES:
S(=O)(=O)(c1sc(cc1)CNC(=O)C)Cl
Canonical SMILES:
CC(=O)NCc1ccc(s1)S(=O)(=O)Cl
InChI:
InChI=1S/C7H8ClNO3S2/c1-5(10)9-4-6-2-3-7(13-6)14(8,11)12/h2-3H,4H2,1H3,(H,9,10)
InChIKey:
KKVTZUOGCRXNQQ-UHFFFAOYSA-N

Cite this record

CBID:244850 http://www.chembase.cn/molecule-244850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(acetamidomethyl)thiophene-2-sulfonyl chloride
IUPAC Traditional name
5-(acetamidomethyl)thiophene-2-sulfonyl chloride
Synonyms
5-[(acetylamino)methyl]thiophene-2-sulfonyl chloride
CAS Number
859491-07-9
MDL Number
MFCD06660755
PubChem SID
164300760
PubChem CID
4961813

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12165 external link Add to cart Please log in.
Data Source Data ID
PubChem 4961813 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.100322  H Acceptors
H Donor LogD (pH = 5.5) 0.94304115 
LogD (pH = 7.4) 0.94304043  Log P 0.9430412 
Molar Refractivity 54.2192 cm3 Polarizability 21.997272 Å3
Polar Surface Area 63.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
80 - 82°C expand Show data source
Hydrophobicity(logP)
-1.376 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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