2-[N-(carboxymethyl)4-methylbenzenesulfonamido]acetic acid

• ChemBase ID: 232855
• Molecular Formular: C11H13NO6S
• Molecular Mass: 287.28902
• Monoisotopic Mass: 287.04635814
• SMILES: S(=O)(=O)(N(CC(=O)O)CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C11H13NO6S/c1-8-2-4-9(5-3-8)19(17,18)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: SZXDVECDHDWSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(carboxymethyl)4-methylbenzenesulfonamido]acetic acid
• IUPAC Traditional name: [N-(carboxymethyl)4-methylbenzenesulfonamido]acetic acid
• Synonyms: {(carboxymethyl)[(4-methylphenyl)sulfonyl]amino}acetic acid

Database IDs

• CAS Number: 59724-85-5
• MDL Number: MFCD00425783
• PubChem SID: 164288765
• PubChem CID: 780872

CALCULATED PROPERTIES

• Acid pKa: 2.7278833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.298994
• LogD (pH = 7.4): -6.4263115
• Log P: 0.4960167
• Molar Refractivity: 65.2197 cm^3
• Polarizability: 25.970266 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.656

Product Information

• Purity: 95%