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7454-54-8 molecular structure
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4-bromo-N-phenylbenzene-1-sulfonamide

ChemBase ID: 299387
Molecular Formular: C12H10BrNO2S
Molecular Mass: 312.1823
Monoisotopic Mass: 310.96156157
SMILES and InChIs

SMILES:
c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)S(=O)(=O)Nc1ccccc1
InChI:
InChI=1S/C12H10BrNO2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H
InChIKey:
ZCUJCYISOKHAAW-UHFFFAOYSA-N

Cite this record

CBID:299387 http://www.chembase.cn/molecule-299387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N-phenylbenzene-1-sulfonamide
IUPAC Traditional name
4-bromo-N-phenylbenzenesulfonamide
Synonyms
4-Bromo-N-phenylbenzenesulfonamide
CAS Number
7454-54-8
PubChem SID
180684918
PubChem CID
564228

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 564228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8496466  H Acceptors
H Donor LogD (pH = 5.5) 3.227948 
LogD (pH = 7.4) 3.1149318  Log P 3.2296636 
Molar Refractivity 70.513 cm3 Polarizability 27.980211 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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