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62606-00-2 molecular structure
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3-bromo-5-methanesulfonylaniline

ChemBase ID: 294530
Molecular Formular: C7H8BrNO2S
Molecular Mass: 250.11292
Monoisotopic Mass: 248.9459115
SMILES and InChIs

SMILES:
CS(=O)(=O)c1cc(N)cc(Br)c1
Canonical SMILES:
Nc1cc(Br)cc(c1)S(=O)(=O)C
InChI:
InChI=1S/C7H8BrNO2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3
InChIKey:
JVVOWNCCNDEBSM-UHFFFAOYSA-N

Cite this record

CBID:294530 http://www.chembase.cn/molecule-294530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-methanesulfonylaniline
IUPAC Traditional name
3-bromo-5-methanesulfonylaniline
Synonyms
3-Bromo-5-(methylsulfonyl)aniline
CAS Number
62606-00-2
MDL Number
MFCD17392822
PubChem SID
180680061
PubChem CID
68424184

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD237328 Please log in.
Data Source Data ID
PubChem 68424184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.68165  H Acceptors
H Donor LogD (pH = 5.5) 0.7533142 
LogD (pH = 7.4) 0.7533802  Log P 0.753381 
Molar Refractivity 52.3848 cm3 Polarizability 20.387568 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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