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

• ChemBase ID: 275189
• Molecular Formular: C5H2BrClO4S2
• Molecular Mass: 305.55398
• Monoisotopic Mass: 303.82664022
• SMILES: c1(S(=O)(=O)Cl)sc(cc1Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c(s1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C5H2BrClO4S2/c6-2-1-3(4(8)9)12-5(2)13(7,10)11/h1H,(H,8,9)
• InChIKey: ACJJEKZMVLHHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839112
• PubChem SID: 164331099
• PubChem CID: 54593565

CALCULATED PROPERTIES

• Acid pKa: 3.2252321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17120433
• LogD (pH = 7.4): -1.0161355
• Log P: 2.4247618
• Molar Refractivity: 51.181 cm^3
• Polarizability: 20.937475 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%