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

• ChemBase ID: 100339
• Molecular Formular: C15H12FNO3S
• Molecular Mass: 305.3240832
• Monoisotopic Mass: 305.05219247
• SMILES: N(c1c(cccc1)F)C(=O)CSc1ccccc1C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1F)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C15H12FNO3S/c16-11-6-2-3-7-12(11)17-14(18)9-21-13-8-4-1-5-10(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
• InChIKey: XOTPQGNCZGARQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02933429
• PubChem SID: 162087392
• PubChem CID: 704794

CALCULATED PROPERTIES

• Acid pKa: 3.3945284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9098935
• LogD (pH = 7.4): -0.40161544
• Log P: 3.0026991
• Molar Refractivity: 80.799 cm^3
• Polarizability: 29.885803 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant