2-[(2-carbamoyl-5-ethoxyphenyl)sulfanyl]acetic acid

• ChemBase ID: 102009
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: c1(c(SCC(=O)O)cc(cc1)OCC)C(=O)N
• Canonical SMILES: CCOc1ccc(c(c1)SCC(=O)O)C(=O)N
• InChI: InChI=1S/C11H13NO4S/c1-2-16-7-3-4-8(11(12)15)9(5-7)17-6-10(13)14/h3-5H,2,6H2,1H3,(H2,12,15)(H,13,14)
• InChIKey: XETNLDWLMNXRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-carbamoyl-5-ethoxyphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-carbamoyl-5-ethoxyphenyl)sulfanyl]acetic acid
• Synonyms: 2-{[2-(aminocarbonyl)-5-ethoxyphenyl]thio}acetic acid

Database IDs

• CAS Number: 84029-50-5
• MDL Number: MFCD00044072
• PubChem SID: 162088605
• PubChem CID: 2747685

CALCULATED PROPERTIES

• Acid pKa: 3.5777795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0989065
• LogD (pH = 7.4): -2.532779
• Log P: 0.81788933
• Molar Refractivity: 65.3393 cm^3
• Polarizability: 24.837637 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%