2-[4-(ethoxycarbonyl)benzenesulfonamido]acetic acid

• ChemBase ID: 235180
• Molecular Formular: C11H13NO6S
• Molecular Mass: 287.28902
• Monoisotopic Mass: 287.04635814
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C11H13NO6S/c1-2-18-11(15)8-3-5-9(6-4-8)19(16,17)12-7-10(13)14/h3-6,12H,2,7H2,1H3,(H,13,14)
• InChIKey: NNTMPSCSCNKXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethoxycarbonyl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(ethoxycarbonyl)benzenesulfonamidoacetic acid
• Synonyms: ({[4-(ethoxycarbonyl)phenyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD06340086
• PubChem SID: 164291090
• PubChem CID: 2125326

CALCULATED PROPERTIES

• Acid pKa: 2.4498906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2849166
• LogD (pH = 7.4): -2.873826
• Log P: 0.64122087
• Molar Refractivity: 65.9711 cm^3
• Polarizability: 26.248043 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.737

Product Information

• Purity: 95%