dibromothiophene-3,4-dicarboxylic acid

• ChemBase ID: 180552
• Molecular Formular: C6H2Br2O4S
• Molecular Mass: 329.95068
• Monoisotopic Mass: 327.80405354
• SMILES: c1(c(c(c(s1)Br)C(=O)O)C(=O)O)Br
• Canonical SMILES: OC(=O)c1c(Br)sc(c1C(=O)O)Br
• InChI: InChI=1S/C6H2Br2O4S/c7-3-1(5(9)10)2(6(11)12)4(8)13-3/h(H,9,10)(H,11,12)
• InChIKey: ZZYYIZHQMCEKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromothiophene-3,4-dicarboxylic acid
• IUPAC Traditional name: dibromothiophene-3,4-dicarboxylic acid
• Synonyms: 2,5-Dibromo-3,4-thiophenedicarboxylic acid

Database IDs

• CAS Number: 190723-12-7
• PubChem SID: 164236462
• PubChem CID: 16640107

CALCULATED PROPERTIES

• Molar Refractivity: 51.2416 cm^3
• Polarizability: 20.388018 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.517521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26693767
• LogD (pH = 7.4): -2.909171
• Log P: 2.9383507