2-(4-sulfamoylphenyl)acetic acid

• ChemBase ID: 30460
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1ccc(CC(=O)O)cc1)N
• Canonical SMILES: OC(=O)Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO4S/c9-14(12,13)7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)(H2,9,12,13)
• InChIKey: ONVURFJRZJXWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-sulfamoylphenyl)acetic acid
• IUPAC Traditional name: (4-sulfamoylphenyl)acetic acid
• Synonyms: (4-Sulfamoyl-phenyl)-acetic acid; 2-(4-sulfamoylphenyl)acetic acid

Database IDs

• MDL Number: MFCD07801100
• PubChem SID: 160993767
• PubChem CID: 6483854

CALCULATED PROPERTIES

• Acid pKa: 3.2078097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.052936
• LogD (pH = 7.4): -3.227609
• Log P: 0.21702488
• Molar Refractivity: 49.5235 cm^3
• Polarizability: 19.90751 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.423

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%