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71270-61-6 molecular structure
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N-(3-chloro-4-methylphenyl)methanesulfonamide

ChemBase ID: 43018
Molecular Formular: C8H10ClNO2S
Molecular Mass: 219.6885
Monoisotopic Mass: 219.01207725
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1cc(c(cc1)C)Cl)C
Canonical SMILES:
Cc1ccc(cc1Cl)NS(=O)(=O)C
InChI:
InChI=1S/C8H10ClNO2S/c1-6-3-4-7(5-8(6)9)10-13(2,11)12/h3-5,10H,1-2H3
InChIKey:
IECJHCNQWJZFEH-UHFFFAOYSA-N

Cite this record

CBID:43018 http://www.chembase.cn/molecule-43018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-chloro-4-methylphenyl)methanesulfonamide
IUPAC Traditional name
N-(3-chloro-4-methylphenyl)methanesulfonamide
Synonyms
N-(3-Chloro-4-methylphenyl)methanesulfonamide
CAS Number
71270-61-6
MDL Number
MFCD01212924
PubChem SID
162047781
PubChem CID
669021

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 669021 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.924016  H Acceptors
H Donor LogD (pH = 5.5) 1.4638366 
LogD (pH = 7.4) 1.4627017  Log P 1.4638511 
Molar Refractivity 52.5872 cm3 Polarizability 21.160234 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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