2-(5-sulfamoylthiophen-2-yl)acetic acid

• ChemBase ID: 255333
• Molecular Formular: C6H7NO4S2
• Molecular Mass: 221.25408
• Monoisotopic Mass: 220.98164971
• SMILES: S(=O)(=O)(c1sc(CC(=O)O)cc1)N
• Canonical SMILES: OC(=O)Cc1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C6H7NO4S2/c7-13(10,11)6-2-1-4(12-6)3-5(8)9/h1-2H,3H2,(H,8,9)(H2,7,10,11)
• InChIKey: MYYWHMBAXPNBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-sulfamoylthiophen-2-yl)acetic acid
• IUPAC Traditional name: (5-sulfamoylthiophen-2-yl)acetic acid
• Synonyms: [5-(aminosulfonyl)thien-2-yl]acetic acid

Database IDs

• MDL Number: MFCD08444611
• PubChem SID: 164311243
• PubChem CID: 16228086

CALCULATED PROPERTIES

• Acid pKa: 3.1948297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9864284
• LogD (pH = 7.4): -3.1647706
• Log P: 0.29590222
• Molar Refractivity: 45.5733 cm^3
• Polarizability: 18.744703 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): -0.549

Product Information

• Purity: 95%