2-benzenesulfonamido-4-methylpentanoic acid

• ChemBase ID: 14224
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: c1(S(=O)(=O)NC(CC(C)C)C(=O)O)ccccc1
• Canonical SMILES: CC(CC(C(=O)O)NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C12H17NO4S/c1-9(2)8-11(12(14)15)13-18(16,17)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)
• InChIKey: FLJPDKBVKGRHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamido-4-methylpentanoic acid
• IUPAC Traditional name: 2-benzenesulfonamido-4-methylpentanoic acid
• Synonyms: 2-Benzenesulfonylamino-4-methyl-pentanoic acid

Database IDs

• MDL Number: MFCD01168958
• PubChem SID: 160977531
• PubChem CID: 3133133

CALCULATED PROPERTIES

• Acid pKa: 3.3084736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.071008176
• LogD (pH = 7.4): -1.3211212
• Log P: 2.1038103
• Molar Refractivity: 67.3647 cm^3
• Polarizability: 27.213034 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false