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

• ChemBase ID: 228365
• Molecular Formular: C16H13F2NO4S
• Molecular Mass: 353.3405264
• Monoisotopic Mass: 353.05333534
• SMILES: c1(C(=O)O)c(OCC(=O)Nc2ccc(SC(F)F)cc2)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)SC(F)F)COc1ccccc1C(=O)O
• InChI: InChI=1S/C16H13F2NO4S/c17-16(18)24-11-7-5-10(6-8-11)19-14(20)9-23-13-4-2-1-3-12(13)15(21)22/h1-8,16H,9H2,(H,19,20)(H,21,22)
• InChIKey: RUSYUUPLCCGCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653053
• PubChem SID: 164284275
• PubChem CID: 2375939

CALCULATED PROPERTIES

• Acid pKa: 3.7025218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.276843
• LogD (pH = 7.4): 0.76875466
• Log P: 4.0732136
• Molar Refractivity: 87.076 cm^3
• Polarizability: 32.265076 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 192°C
• Hydrophobicity(logP): 3.215

Product Information

• Purity: 95%