2-(4-acetamidobenzenesulfonamido)acetic acid

• ChemBase ID: 231839
• Molecular Formular: C10H12N2O5S
• Molecular Mass: 272.27768
• Monoisotopic Mass: 272.04669249
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C10H12N2O5S/c1-7(13)12-8-2-4-9(5-3-8)18(16,17)11-6-10(14)15/h2-5,11H,6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: YOAFXXUEQDFMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetamidobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-acetamidobenzenesulfonamidoacetic acid
• Synonyms: (4-Acetylamino-benzenesulfonylamino)-acetic acid

Database IDs

• CAS Number: 23776-98-9
• MDL Number: MFCD00440420
• PubChem SID: 164287749
• PubChem CID: 271680

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.7956274
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1260474
• LogD (pH = 7.4): -3.9763122
• Log P: -0.48135367
• Molar Refractivity: 64.0602 cm^3
• Polarizability: 24.854929 Å^3
• Polar Surface Area: 112.57 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.029

Product Information

• Purity: 95%