3-(3-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 231641
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(c1cc(ccc1)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C10H13NO4S/c1-8-3-2-4-9(7-8)16(14,15)11-6-5-10(12)13/h2-4,7,11H,5-6H2,1H3,(H,12,13)
• InChIKey: MXEIMTNGUSPVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(3-methylbenzenesulfonamido)propanoic acid
• Synonyms: 3-(Toluene-3-sulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD03976175
• PubChem SID: 164287551
• PubChem CID: 852338

CALCULATED PROPERTIES

• Acid pKa: 3.598777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.86517435
• LogD (pH = 7.4): -2.312669
• Log P: 1.03137
• Molar Refractivity: 58.9378 cm^3
• Polarizability: 23.484062 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.265

Product Information

• Purity: 95%