2-(3-fluoro-4-methoxybenzenesulfonamido)-3-methylhexanoic acid

• ChemBase ID: 96048
• Molecular Formular: C14H20FNO5S
• Molecular Mass: 333.3757032
• Monoisotopic Mass: 333.10462197
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)F)NC(C(=O)O)C(CCC)C
• Canonical SMILES: CCCC(C(C(=O)O)NS(=O)(=O)c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C14H20FNO5S/c1-4-5-9(2)13(14(17)18)16-22(19,20)10-6-7-12(21-3)11(15)8-10/h6-9,13,16H,4-5H2,1-3H3,(H,17,18)
• InChIKey: RDOPMBCRMYFJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxybenzenesulfonamido)-3-methylhexanoic acid
• IUPAC Traditional name: 2-(3-fluoro-4-methoxybenzenesulfonamido)-3-methylhexanoic acid
• Synonyms: 2-[(3-Fluoro-4-methoxyphenyl)sulphonylamino]-3-methylhexanoic acid

Database IDs

• MDL Number: MFCD09901721
• PubChem SID: 162082697
• PubChem CID: 24220799

CALCULATED PROPERTIES

• Acid pKa: 3.0600526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20378989
• LogD (pH = 7.4): -0.85785556
• Log P: 2.6113634
• Molar Refractivity: 78.5683 cm^3
• Polarizability: 31.351137 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant