2-[(4-sulfamoylphenyl)sulfanyl]acetic acid

• ChemBase ID: 265898
• Molecular Formular: C8H9NO4S2
• Molecular Mass: 247.29136
• Monoisotopic Mass: 246.99729977
• SMILES: S(=O)(=O)(c1ccc(SCC(=O)O)cc1)N
• Canonical SMILES: OC(=O)CSc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO4S2/c9-15(12,13)7-3-1-6(2-4-7)14-5-8(10)11/h1-4H,5H2,(H,10,11)(H2,9,12,13)
• InChIKey: WSYWEZGFWBZGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-sulfamoylphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-sulfamoylphenyl)sulfanyl]acetic acid
• Synonyms: 2-[(4-sulfamoylphenyl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD12174023
• PubChem SID: 164321808
• PubChem CID: 43453735

CALCULATED PROPERTIES

• Acid pKa: 3.055066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.038001
• LogD (pH = 7.4): -3.0940866
• Log P: 0.37414315
• Molar Refractivity: 57.207 cm^3
• Polarizability: 22.959364 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.117

Product Information

• Purity: 95%