3-(2,5-dimethylbenzenesulfonamido)propanoic acid

• ChemBase ID: 231769
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C11H15NO4S/c1-8-3-4-9(2)10(7-8)17(15,16)12-6-5-11(13)14/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
• InChIKey: MBRFNLNRBHVYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(2,5-dimethylbenzenesulfonamido)propanoic acid
• Synonyms: N-(2,5-Dimethylphenylsulfonyl)-beta-alanine; 3-(2,5-Dimethyl-benzenesulfonylamino)-propionic acid; N-(2,5-二甲基苯基磺酰基)-beta-丙氨酸

Database IDs

• CAS Number: 568566-41-6
• MDL Number: MFCD03987998
• PubChem SID: 164287679
• PubChem CID: 2432656

CALCULATED PROPERTIES

• Acid pKa: 3.7485595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20710294
• LogD (pH = 7.4): -1.7408278
• Log P: 1.5447915
• Molar Refractivity: 63.979 cm^3
• Polarizability: 25.23856 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.764

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 96%