2-(4-fluorobenzenesulfonamido)-4-methylpentanoic acid

• ChemBase ID: 39646
• Molecular Formular: C12H16FNO4S
• Molecular Mass: 289.3231432
• Monoisotopic Mass: 289.07840722
• SMILES: S(=O)(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)F
• Canonical SMILES: CC(CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C12H16FNO4S/c1-8(2)7-11(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: QBRGIJYBQSSWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonamido)-4-methylpentanoic acid
• Synonyms: 2-{[(4-Fluorophenyl)sulfonyl]amino}-4-methylpentanoic acid; N-(4-Fluorobenzenesulphonyl)leucine; 2-(4-Fluorobenzenesulphamido)-4-methylpentanoic acid 97%

Database IDs

• CAS Number: 251097-25-3
• MDL Number: MFCD00172812
• PubChem SID: 161002953
• PubChem CID: 2774746

CALCULATED PROPERTIES

• Acid pKa: 3.1619008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06650783
• LogD (pH = 7.4): -1.2070954
• Log P: 2.2465124
• Molar Refractivity: 67.5811 cm^3
• Polarizability: 26.973671 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%