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90-10-8 molecular structure
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N-methyl-N-phenylbenzenesulfonamide

ChemBase ID: 301659
Molecular Formular: C13H13NO2S
Molecular Mass: 247.31282
Monoisotopic Mass: 247.06669966
SMILES and InChIs

SMILES:
CN(S(=O)(=O)c1ccccc1)c1ccccc1
Canonical SMILES:
CN(S(=O)(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C13H13NO2S/c1-14(12-8-4-2-5-9-12)17(15,16)13-10-6-3-7-11-13/h2-11H,1H3
InChIKey:
KRXAPUFKQQWAGK-UHFFFAOYSA-N

Cite this record

CBID:301659 http://www.chembase.cn/molecule-301659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-N-phenylbenzenesulfonamide
IUPAC Traditional name
N-methyl-N-phenylbenzenesulfonamide
Synonyms
N-Methyl-N-phenylbenzenesulfonamide
CAS Number
90-10-8
MDL Number
MFCD00514036

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6845872  LogD (pH = 7.4) 2.6845872 
Log P 2.6845872  Molar Refractivity 67.7869 cm3
Polarizability 27.025217 Å3 Polar Surface Area 37.38 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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