4-[3-(trifluoromethyl)benzenesulfonamidomethyl]benzoic acid

• ChemBase ID: 297132
• Molecular Formular: C15H12F3NO4S
• Molecular Mass: 359.3202896
• Monoisotopic Mass: 359.04391353
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)benzenesulfonamidomethyl]benzoic acid
• IUPAC Traditional name: 4-[3-(trifluoromethyl)benzenesulfonamidomethyl]benzoic acid
• Synonyms: 4-[3-(Trifluoromethyl)phenylsulfonylaminomethyl]benzoic acid

Database IDs

• CAS Number: 690645-93-3
• MDL Number: MFCD04154032
• PubChem SID: 180682663
• PubChem CID: 984839

CALCULATED PROPERTIES

• Acid pKa: 4.065122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6157768
• LogD (pH = 7.4): -0.05869048
• Log P: 3.0628572
• Molar Refractivity: 80.9551 cm^3
• Polarizability: 30.632498 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-220°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%