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885269-91-0 molecular structure
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3-{4-[4-(hydroxymethyl)phenyl]benzenesulfonamido}benzoic acid

ChemBase ID: 296981
Molecular Formular: C20H17NO5S
Molecular Mass: 383.41768
Monoisotopic Mass: 383.08274365
SMILES and InChIs

SMILES:
c1cc(cc(c1)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)CO)C(=O)O
Canonical SMILES:
OCc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O
InChI:
InChI=1S/C20H17NO5S/c22-13-14-4-6-15(7-5-14)16-8-10-19(11-9-16)27(25,26)21-18-3-1-2-17(12-18)20(23)24/h1-12,21-22H,13H2,(H,23,24)
InChIKey:
NHTLPWCMULUPID-UHFFFAOYSA-N

Cite this record

CBID:296981 http://www.chembase.cn/molecule-296981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{4-[4-(hydroxymethyl)phenyl]benzenesulfonamido}benzoic acid
IUPAC Traditional name
3-{4-[4-(hydroxymethyl)phenyl]benzenesulfonamido}benzoic acid
Synonyms
3-[4-(4-Methoxyphenyl)phenylsulfonamido]benzoic acid
3-[4-(4-甲氧基苯基)苯基磺酰胺基]苯甲酸
CAS Number
885269-91-0
MDL Number
MFCD06409494
PubChem SID
180682512
PubChem CID
73995137

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9658523  H Acceptors
H Donor LogD (pH = 5.5) 1.4545912 
LogD (pH = 7.4) -0.28566107  Log P 2.9983697 
Molar Refractivity 102.0985 cm3 Polarizability 40.90684 Å3
Polar Surface Area 103.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
235-236°C 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 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-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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