4-(2,3,4-trifluorobenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 241510
• Molecular Formular: C14H10F3NO4S
• Molecular Mass: 345.2937096
• Monoisotopic Mass: 345.02826347
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C14H10F3NO4S/c15-10-5-6-11(13(17)12(10)16)23(21,22)18-7-8-1-3-9(4-2-8)14(19)20/h1-6,18H,7H2,(H,19,20)
• InChIKey: IFCBFZRDWYGXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,4-trifluorobenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(2,3,4-trifluorobenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-({[(2,3,4-trifluorophenyl)sulfonyl]amino}methyl)benzoic acid

Database IDs

• MDL Number: MFCD06366260
• PubChem SID: 164297420
• PubChem CID: 2574820

CALCULATED PROPERTIES

• Acid pKa: 4.0649734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.16247
• LogD (pH = 7.4): -0.7132439
• Log P: 2.6131146
• Molar Refractivity: 75.6306 cm^3
• Polarizability: 28.743074 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.166

Product Information

• Purity: 95%