2-(3-acetylbenzenesulfonamido)acetic acid

• ChemBase ID: 235854
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: S(=O)(=O)(NCC(=O)O)c1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C10H11NO5S/c1-7(12)8-3-2-4-9(5-8)17(15,16)11-6-10(13)14/h2-5,11H,6H2,1H3,(H,13,14)
• InChIKey: HINKTCFJKCXJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: 3-acetylbenzenesulfonamidoacetic acid
• Synonyms: {[(3-acetylphenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD06357864
• PubChem SID: 164291764
• PubChem CID: 2512597

CALCULATED PROPERTIES

• Acid pKa: 2.753579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.842379
• LogD (pH = 7.4): -3.6600592
• Log P: -0.16141652
• Molar Refractivity: 59.6 cm^3
• Polarizability: 23.680698 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.773

Product Information

• Purity: 95%