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

• ChemBase ID: 266416
• Molecular Formular: C9H10N2O5S
• Molecular Mass: 258.2511
• Monoisotopic Mass: 258.03104243
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(=O)O)cc1)N
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H10N2O5S/c10-17(15,16)7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)(H2,10,15,16)
• InChIKey: UEFOOXBQBNWTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445033
• PubChem SID: 164322326
• PubChem CID: 10467688

CALCULATED PROPERTIES

• Acid pKa: 2.5859513
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6887705
• LogD (pH = 7.4): -4.3769913
• Log P: -0.86842376
• Molar Refractivity: 58.2756 cm^3
• Polarizability: 22.853245 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -0.65

Product Information

• Purity: 95%