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690645-93-3 molecular structure
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4-[3-(trifluoromethyl)benzenesulfonamidomethyl]benzoic acid

ChemBase ID: 297132
Molecular Formular: C15H12F3NO4S
Molecular Mass: 359.3202896
Monoisotopic Mass: 359.04391353
SMILES and InChIs

SMILES:
c1cc(cc(c1)S(=O)(=O)NCc1ccc(cc1)C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)c1ccc(cc1)CNS(=O)(=O)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C15H12F3NO4S/c16-15(17,18)12-2-1-3-13(8-12)24(22,23)19-9-10-4-6-11(7-5-10)14(20)21/h1-8,19H,9H2,(H,20,21)
InChIKey:
YULRKVYOEFOBSH-UHFFFAOYSA-N

Cite this record

CBID:297132 http://www.chembase.cn/molecule-297132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(trifluoromethyl)benzenesulfonamidomethyl]benzoic acid
IUPAC Traditional name
4-[3-(trifluoromethyl)benzenesulfonamidomethyl]benzoic acid
Synonyms
4-[3-(Trifluoromethyl)phenylsulfonylaminomethyl]benzoic acid
CAS Number
690645-93-3
MDL Number
MFCD04154032
PubChem SID
180682663
PubChem CID
984839

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 984839 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.065122  H Acceptors
H Donor LogD (pH = 5.5) 1.6157768 
LogD (pH = 7.4) -0.05869048  Log P 3.0628572 
Molar Refractivity 80.9551 cm3 Polarizability 30.632498 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
219-220°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
26-37-60 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-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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