4-bromo-5-sulfamoylthiophene-2-carboxylic acid

• ChemBase ID: 275193
• Molecular Formular: C5H4BrNO4S2
• Molecular Mass: 286.12356
• Monoisotopic Mass: 284.87651161
• SMILES: c1(S(=O)(=O)N)sc(cc1Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c(s1)S(=O)(=O)N)Br
• InChI: InChI=1S/C5H4BrNO4S2/c6-2-1-3(4(8)9)12-5(2)13(7,10)11/h1H,(H,8,9)(H2,7,10,11)
• InChIKey: IFLPOMXIQVDNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-sulfamoylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-sulfamoylthiophene-2-carboxylic acid
• Synonyms: 4-bromo-5-sulfamoylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18839116
• PubChem SID: 164331103
• PubChem CID: 54593567

CALCULATED PROPERTIES

• Acid pKa: 3.2375717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.157888
• LogD (pH = 7.4): -2.4128363
• Log P: 1.0844895
• Molar Refractivity: 49.1447 cm^3
• Polarizability: 20.085983 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.609

Product Information

• Purity: 95%