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

• ChemBase ID: 256732
• Molecular Formular: C5H2BrClO4S2
• Molecular Mass: 305.55398
• Monoisotopic Mass: 303.82664022
• SMILES: c1(S(=O)(=O)Cl)c(sc(c1)C(=O)O)Br
• Canonical SMILES: OC(=O)c1sc(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C5H2BrClO4S2/c6-4-3(13(7,10)11)1-2(12-4)5(8)9/h1H,(H,8,9)
• InChIKey: LCYRDCXUIXGVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099459
• PubChem SID: 164312642
• PubChem CID: 21465636

CALCULATED PROPERTIES

• Acid pKa: 3.2806854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22359315
• LogD (pH = 7.4): -1.0053587
• Log P: 2.4247618
• Molar Refractivity: 51.181 cm^3
• Polarizability: 20.95959 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%