4-(3-chloro-4-fluorobenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 232709
• Molecular Formular: C14H11ClFNO4S
• Molecular Mass: 343.7578432
• Monoisotopic Mass: 343.00813474
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)Cl)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H11ClFNO4S/c15-12-7-11(5-6-13(12)16)22(20,21)17-8-9-1-3-10(4-2-9)14(18)19/h1-7,17H,8H2,(H,18,19)
• InChIKey: XDBMHGBVEFTTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-fluorobenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(3-chloro-4-fluorobenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)benzoic acid

Database IDs

• MDL Number: MFCD04614084
• PubChem SID: 164288619
• PubChem CID: 972609

CALCULATED PROPERTIES

• Acid pKa: 4.0651183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4845855
• LogD (pH = 7.4): -0.19679952
• Log P: 2.9317553
• Molar Refractivity: 80.0026 cm^3
• Polarizability: 31.10083 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.696

Product Information

• Purity: 95%