3-(2,4,6-trimethylbenzenesulfonamido)propanoic acid

• ChemBase ID: 238079
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C12H17NO4S/c1-8-6-9(2)12(10(3)7-8)18(16,17)13-5-4-11(14)15/h6-7,13H,4-5H2,1-3H3,(H,14,15)
• InChIKey: VWWUPADKTAUKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,6-trimethylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(2,4,6-trimethylbenzenesulfonamido)propanoic acid
• Synonyms: 3-[(mesitylsulfonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD06351001
• PubChem SID: 164293989
• PubChem CID: 2094177

CALCULATED PROPERTIES

• Acid pKa: 3.7051764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26440528
• LogD (pH = 7.4): -1.2453127
• Log P: 2.0582128
• Molar Refractivity: 69.0202 cm^3
• Polarizability: 26.995241 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.263

Product Information

• Purity: 95%