(3R)-4,4-difluoro-3-(4-methoxybenzenesulfonyl)butanoic acid

• ChemBase ID: 4936
• Molecular Formular: C11H12F2O5S
• Molecular Mass: 294.2717864
• Monoisotopic Mass: 294.03735092
• SMILES: COc1ccc(cc1)S(=O)(=O)[C@@H](C(F)F)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)[C@@H](C(F)F)CC(=O)O
• InChI: InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1
• InChIKey: OBQLOVWIRUXBAW-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4,4-difluoro-3-(4-methoxybenzenesulfonyl)butanoic acid
• IUPAC Traditional name: (3R)-4,4-difluoro-3-(4-methoxybenzenesulfonyl)butanoic acid
• Synonyms: (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID

Database IDs

• PubChem SID: 160968368; 99443756
• PubChem CID: 16129580

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4558225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8327431
• LogD (pH = 7.4): -2.1867542
• Log P: 1.2013603
• Molar Refractivity: 61.1666 cm^3
• Polarizability: 24.630293 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.6
• LOG S: -2.3
• Solubility (Water): 1.47e+00 g/l

DETAILS

DrugBank - DB07285

Drug information: experimental