2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 251030
• Molecular Formular: C15H12FNO3S
• Molecular Mass: 305.3240832
• Monoisotopic Mass: 305.05219247
• SMILES: c1(C(=O)O)c(SCC(=O)Nc2ccc(F)cc2)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C15H12FNO3S/c16-10-5-7-11(8-6-10)17-14(18)9-21-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
• InChIKey: SPNDUUNNSMVJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-({2-[(4-fluorophenyl)amino]-2-oxoethyl}thio)benzoic acid

Database IDs

• MDL Number: MFCD06378236
• PubChem SID: 164306940
• PubChem CID: 2525996

CALCULATED PROPERTIES

• Acid pKa: 3.3945284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9098938
• LogD (pH = 7.4): -0.4015932
• Log P: 3.0026991
• Molar Refractivity: 80.799 cm^3
• Polarizability: 29.884857 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.747

Product Information

• Purity: 95%