3-(4-fluorobenzenesulfonamido)-4-methylpentanoic acid

• ChemBase ID: 113406
• Molecular Formular: C12H16FNO4S
• Molecular Mass: 289.3231432
• Monoisotopic Mass: 289.07840722
• SMILES: S(=O)(=O)(NC(CC(=O)O)C(C)C)c1ccc(cc1)F
• Canonical SMILES: CC(C(NS(=O)(=O)c1ccc(cc1)F)CC(=O)O)C
• InChI: InChI=1S/C12H16FNO4S/c1-8(2)11(7-12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
• InChIKey: TZEAWGWJIBCWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzenesulfonamido)-4-methylpentanoic acid
• IUPAC Traditional name: 3-(4-fluorobenzenesulfonamido)-4-methylpentanoic acid
• Synonyms: 3-{[(4-Fluorophenyl)sulfonyl]amino}-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD03019249
• PubChem SID: 162097902
• PubChem CID: 4344996

CALCULATED PROPERTIES

• Acid pKa: 3.6277335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09610288
• LogD (pH = 7.4): -1.370153
• Log P: 1.9647208
• Molar Refractivity: 67.5274 cm^3
• Polarizability: 26.973738 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.181

Product Information

• Purity: 95+%