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40724-47-8 molecular structure
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4-(bromomethyl)benzene-1-sulfonamide

ChemBase ID: 66621
Molecular Formular: C7H8BrNO2S
Molecular Mass: 250.11292
Monoisotopic Mass: 248.9459115
SMILES and InChIs

SMILES:
c1(ccc(cc1)CBr)S(=O)(=O)N
Canonical SMILES:
BrCc1ccc(cc1)S(=O)(=O)N
InChI:
InChI=1S/C7H8BrNO2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2,(H2,9,10,11)
InChIKey:
QNJHTLTUBNXLFS-UHFFFAOYSA-N

Cite this record

CBID:66621 http://www.chembase.cn/molecule-66621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)benzene-1-sulfonamide
IUPAC Traditional name
4-(bromomethyl)benzenesulfonamide
Synonyms
4-Bromomethylbenzenesulfonamide
CAS Number
40724-47-8
MDL Number
MFCD08752696
PubChem SID
162032358
PubChem CID
13154500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13154500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.21939  H Acceptors
H Donor LogD (pH = 5.5) 1.3520066 
LogD (pH = 7.4) 1.3514313  Log P 1.352014 
Molar Refractivity 51.0663 cm3 Polarizability 20.292013 Å3
Polar Surface Area 60.16 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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