2-(3,4-dimethylbenzenesulfonamido)propanoic acid

• ChemBase ID: 234467
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C11H15NO4S/c1-7-4-5-10(6-8(7)2)17(15,16)12-9(3)11(13)14/h4-6,9,12H,1-3H3,(H,13,14)
• InChIKey: WXVOUJHWGQVTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05148220
• PubChem SID: 164290377
• PubChem CID: 2957658

CALCULATED PROPERTIES

• Acid pKa: 3.2700682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33468285
• LogD (pH = 7.4): -1.5560813
• Log P: 1.8765429
• Molar Refractivity: 63.7735 cm^3
• Polarizability: 25.237307 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.165

Product Information

• Purity: 95%