2-({4-[(difluoromethyl)sulfanyl]phenyl}amino)benzoic acid

• ChemBase ID: 228267
• Molecular Formular: C14H11F2NO2S
• Molecular Mass: 295.3044464
• Monoisotopic Mass: 295.04785604
• SMILES: c1(c(Nc2ccc(SC(F)F)cc2)cccc1)C(=O)O
• Canonical SMILES: FC(Sc1ccc(cc1)Nc1ccccc1C(=O)O)F
• InChI: InChI=1S/C14H11F2NO2S/c15-14(16)20-10-7-5-9(6-8-10)17-12-4-2-1-3-11(12)13(18)19/h1-8,14,17H,(H,18,19)
• InChIKey: KQEFJYIAABWDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(difluoromethyl)sulfanyl]phenyl}amino)benzoic acid
• IUPAC Traditional name: 2-({4-[(difluoromethyl)sulfanyl]phenyl}amino)benzoic acid
• Synonyms: 2-(4-Difluoromethylsulfanyl-phenylamino)-benzoic acid

Database IDs

• CAS Number: 51679-50-6
• MDL Number: MFCD00156963
• PubChem SID: 164284177
• PubChem CID: 2060602

CALCULATED PROPERTIES

• Acid pKa: 3.878559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4320097
• LogD (pH = 7.4): 2.8339133
• Log P: 6.0585256
• Molar Refractivity: 74.7371 cm^3
• Polarizability: 27.751543 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 5.344

Product Information

• Purity: 95%