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

• ChemBase ID: 234589
• Molecular Formular: C16H13F2NO4S
• Molecular Mass: 353.3405264
• Monoisotopic Mass: 353.05333534
• SMILES: c1(C(=O)O)c(SCC(=O)Nc2c(OC(F)F)cccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OC(F)F)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C16H13F2NO4S/c17-16(18)23-12-7-3-2-6-11(12)19-14(20)9-24-13-8-4-1-5-10(13)15(21)22/h1-8,16H,9H2,(H,19,20)(H,21,22)
• InChIKey: DJVDZLVOLLYFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357374
• PubChem SID: 164290499
• PubChem CID: 5019415

CALCULATED PROPERTIES

• Acid pKa: 3.3945284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5362787
• LogD (pH = 7.4): 0.22478206
• Log P: 3.629084
• Molar Refractivity: 87.0547 cm^3
• Polarizability: 32.26502 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.277

Product Information

• Purity: 95%