2-(4-ethylbenzenesulfonamido)acetic acid

• ChemBase ID: 312013
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C10H13NO4S/c1-2-8-3-5-9(6-4-8)16(14,15)11-7-10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
• InChIKey: NEBZXTVUBKKTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-ethylbenzenesulfonamidoacetic acid
• Synonyms: N-[(4-ethylphenyl)sulfonyl]glycine

Database IDs

• CAS Number: 670255-99-9
• MDL Number: MFCD04212960

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2563242
• LogD (pH = 7.4): -2.2401772
• Log P: 1.238926
• Molar Refractivity: 58.8394 cm^3
• Polarizability: 23.483223 Å^3
• Polar Surface Area: 83.47 Å^2