3-{[(2,5-difluorophenyl)sulfanyl]methyl}benzoic acid

• ChemBase ID: 278711
• Molecular Formular: C14H10F2O2S
• Molecular Mass: 280.2898064
• Monoisotopic Mass: 280.036957
• SMILES: C(=O)(c1cc(CSc2cc(ccc2F)F)ccc1)O
• Canonical SMILES: Fc1ccc(c(c1)SCc1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C14H10F2O2S/c15-11-4-5-12(16)13(7-11)19-8-9-2-1-3-10(6-9)14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: RWVVSLYNWJZWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,5-difluorophenyl)sulfanyl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[(2,5-difluorophenyl)sulfanyl]methyl}benzoic acid
• Synonyms: 3-{[(2,5-difluorophenyl)sulfanyl]methyl}benzoic acid

Database IDs

• MDL Number: MFCD12569685
• PubChem SID: 164334621
• PubChem CID: 43236039

CALCULATED PROPERTIES

• Acid pKa: 4.0351186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6893497
• LogD (pH = 7.4): 1.0265635
• Log P: 4.165145
• Molar Refractivity: 71.1677 cm^3
• Polarizability: 26.525991 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.374

Product Information

• Purity: 95%