2-(2-benzenesulfonamidoacetamido)acetic acid

• ChemBase ID: 10912
• Molecular Formular: C10H12N2O5S
• Molecular Mass: 272.27768
• Monoisotopic Mass: 272.04669249
• SMILES: S(=O)(=O)(NCC(=O)NCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C10H12N2O5S/c13-9(11-7-10(14)15)6-12-18(16,17)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,11,13)(H,14,15)
• InChIKey: KEEQUKPFIGVVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzenesulfonamidoacetamido)acetic acid
• IUPAC Traditional name: (2-benzenesulfonamidoacetamido)acetic acid
• Synonyms: (2-Benzenesulfonylamino-acetylamino)acetic acid; {N}-(phenylsulfonyl)glycylglycine

Database IDs

• CAS Number: 389070-77-3
• MDL Number: MFCD00761592
• PubChem SID: 160974219
• PubChem CID: 1613836

CALCULATED PROPERTIES

• Acid pKa: 2.8604987
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4122214
• LogD (pH = 7.4): -4.31401
• Log P: -0.82434726
• Molar Refractivity: 62.0007 cm^3
• Polarizability: 24.867167 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.367

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%