2-(3,4-dimethylbenzenesulfonamido)-3-hydroxybutanoic acid

• ChemBase ID: 250943
• Molecular Formular: C12H17NO5S
• Molecular Mass: 287.33208
• Monoisotopic Mass: 287.08274365
• SMILES: S(=O)(=O)(NC(C(=O)O)C(O)C)c1cc(c(cc1)C)C
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(c(c1)C)C)O
• InChI: InChI=1S/C12H17NO5S/c1-7-4-5-10(6-8(7)2)19(17,18)13-11(9(3)14)12(15)16/h4-6,9,11,13-14H,1-3H3,(H,15,16)
• InChIKey: OYGCRHLXODFVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylbenzenesulfonamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-(3,4-dimethylbenzenesulfonamido)-3-hydroxybutanoic acid
• Synonyms: 2-{[(3,4-dimethylphenyl)sulfonyl]amino}-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD07323195
• PubChem SID: 164306853
• PubChem CID: 4851544

CALCULATED PROPERTIES

• Acid pKa: 3.240241
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.99320376
• LogD (pH = 7.4): -2.1922426
• Log P: 1.2462081
• Molar Refractivity: 69.736 cm^3
• Polarizability: 27.735865 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.28

Product Information

• Purity: 95%