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951883-94-6 molecular structure
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2-bromo-N-(propan-2-yl)benzene-1-sulfonamide

ChemBase ID: 75657
Molecular Formular: C9H12BrNO2S
Molecular Mass: 278.16608
Monoisotopic Mass: 276.97721163
SMILES and InChIs

SMILES:
Brc1ccccc1S(=O)(=O)NC(C)C
Canonical SMILES:
CC(NS(=O)(=O)c1ccccc1Br)C
InChI:
InChI=1S/C9H12BrNO2S/c1-7(2)11-14(12,13)9-6-4-3-5-8(9)10/h3-7,11H,1-2H3
InChIKey:
AWYLDFIXPXTZGT-UHFFFAOYSA-N

Cite this record

CBID:75657 http://www.chembase.cn/molecule-75657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(propan-2-yl)benzene-1-sulfonamide
IUPAC Traditional name
2-bromo-N-isopropylbenzenesulfonamide
Synonyms
2-Bromo-N-isopropylbenzenesulphonamide
2-Bromo-N-isopropylbenzenesulfonamide
2-BroMo-N-isopropylbenzenesulfonaMide
CAS Number
951883-94-6
MDL Number
MFCD09800949
PubChem SID
162040575
PubChem CID
7937971

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7937971 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.141114  H Acceptors
H Donor LogD (pH = 5.5) 2.3450003 
LogD (pH = 7.4) 2.3381743  Log P 2.3450882 
Molar Refractivity 59.9028 cm3 Polarizability 24.001276 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
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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