2-(4-ethoxybenzenesulfonamido)acetic acid

• ChemBase ID: 113662
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C10H13NO5S/c1-2-16-8-3-5-9(6-4-8)17(14,15)11-7-10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
• InChIKey: XJIQFMHJWKKCRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxybenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-ethoxybenzenesulfonamidoacetic acid
• Synonyms: (4-Ethoxy-benzenesulfonylamino)-acetic acid; N-[(4-Ethoxyphenyl)sulfonyl]glycine

Database IDs

• MDL Number: MFCD03978344
• PubChem SID: 162100179
• PubChem CID: 757400

CALCULATED PROPERTIES

• Acid pKa: 2.5795438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3453805
• LogD (pH = 7.4): -3.0280697
• Log P: 0.48007265
• Molar Refractivity: 60.409 cm^3
• Polarizability: 24.287392 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Partition Coefficient: 0.803
• Hydrophobicity(logP): 1.495

Product Information

• Purity: 95%; 95+%