2-(N-methyl4-acetylbenzenesulfonamido)acetic acid

• ChemBase ID: 254005
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1ccc(C(=O)C)cc1
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C11H13NO5S/c1-8(13)9-3-5-10(6-4-9)18(16,17)12(2)7-11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: CRPBDUGINPBDOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl4-acetylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl4-acetylbenzenesulfonamido)acetic acid
• Synonyms: [[(4-acetylphenyl)sulfonyl](methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09403769
• PubChem SID: 164309915
• PubChem CID: 25323834

CALCULATED PROPERTIES

• Acid pKa: 2.6977339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6660893
• LogD (pH = 7.4): -3.4389815
• Log P: 0.062259544
• Molar Refractivity: 64.4967 cm^3
• Polarizability: 25.500786 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.821

Product Information

• Purity: 95%