sodium 2-[(4-acetamidophenyl)sulfanyl]acetate

• ChemBase ID: 243986
• Molecular Formular: C10H10NNaO3S
• Molecular Mass: 247.24607
• Monoisotopic Mass: 247.02790847
• SMILES: C(=O)([O-])CSc1ccc(NC(=O)C)cc1.[Na+]
• Canonical SMILES: [O-]C(=O)CSc1ccc(cc1)NC(=O)C.[Na+]
• InChI: InChI=1S/C10H11NO3S.Na/c1-7(12)11-8-2-4-9(5-3-8)15-6-10(13)14;/h2-5H,6H2,1H3,(H,11,12)(H,13,14);/q;+1/p-1
• InChIKey: SWVIBDBFPSCBHX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4-acetamidophenyl)sulfanyl]acetate
• IUPAC Traditional name: sodium 2-[(4-acetamidophenyl)sulfanyl]acetate
• Synonyms: sodium {[4-(acetylamino)phenyl]thio}acetate

Database IDs

• MDL Number: MFCD08444082
• PubChem SID: 164299896
• PubChem CID: 43810431

CALCULATED PROPERTIES

• Acid pKa: 3.6359284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85486346
• LogD (pH = 7.4): -2.3243392
• Log P: 1.0058228
• Molar Refractivity: 70.7492 cm^3
• Polarizability: 22.366186 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.08

Product Information

• Purity: 95%