4-bromo-5-(dimethylsulfamoyl)thiophene-2-carboxylic acid

• ChemBase ID: 275195
• Molecular Formular: C7H8BrNO4S2
• Molecular Mass: 314.17672
• Monoisotopic Mass: 312.90781174
• SMILES: c1(S(=O)(=O)N(C)C)sc(cc1Br)C(=O)O
• Canonical SMILES: Brc1cc(sc1S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C7H8BrNO4S2/c1-9(2)15(12,13)7-4(8)3-5(14-7)6(10)11/h3H,1-2H3,(H,10,11)
• InChIKey: UUEKDJXFYBIMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-(dimethylsulfamoyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-(dimethylsulfamoyl)thiophene-2-carboxylic acid
• Synonyms: 4-bromo-5-(dimethylsulfamoyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18839118
• PubChem SID: 164331105
• PubChem CID: 54593569

CALCULATED PROPERTIES

• Acid pKa: 3.2363389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7112468
• LogD (pH = 7.4): -1.9069852
• Log P: 1.5318416
• Molar Refractivity: 58.9381 cm^3
• Polarizability: 23.63145 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.348

Product Information

• Purity: 95%