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7230-53-7 molecular structure
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4-methoxy-N-(3-methylphenyl)benzene-1-sulfonamide

ChemBase ID: 299646
Molecular Formular: C14H15NO3S
Molecular Mass: 277.3388
Monoisotopic Mass: 277.07726435
SMILES and InChIs

SMILES:
COc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1)C
Canonical SMILES:
COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C
InChI:
InChI=1S/C14H15NO3S/c1-11-4-3-5-12(10-11)15-19(16,17)14-8-6-13(18-2)7-9-14/h3-10,15H,1-2H3
InChIKey:
FOYUCEICQSGHMO-UHFFFAOYSA-N

Cite this record

CBID:299646 http://www.chembase.cn/molecule-299646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-N-(3-methylphenyl)benzene-1-sulfonamide
IUPAC Traditional name
4-methoxy-N-(3-methylphenyl)benzenesulfonamide
Synonyms
4-Methoxy-N-(m-tolyl)benzenesulfonamide
4-Methoxy-N-(3-methylphenyl)benzenesulfonamide
CAS Number
7230-53-7
MDL Number
MFCD00625669
PubChem SID
180685177
PubChem CID
834320

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 834320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8157518  LogD (pH = 7.4) 2.7510598 
Log P 2.8166611  Molar Refractivity 74.3946 cm3
Polarizability 29.46989 Å3 Polar Surface Area 55.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 8.12586 

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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