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

• ChemBase ID: 262534
• Molecular Formular: C5H2BrClO5S
• Molecular Mass: 289.48838
• Monoisotopic Mass: 287.84948384
• SMILES: c1(S(=O)(=O)Cl)cc(oc1Br)C(=O)O
• Canonical SMILES: OC(=O)c1oc(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C5H2BrClO5S/c6-4-3(13(7,10)11)1-2(12-4)5(8)9/h1H,(H,8,9)
• InChIKey: BMHALDWUBWVPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09803791
• PubChem SID: 164318444
• PubChem CID: 24688430

CALCULATED PROPERTIES

• Acid pKa: 3.0533206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.307257
• LogD (pH = 7.4): -2.3614235
• Log P: 1.1064866
• Molar Refractivity: 47.3041 cm^3
• Polarizability: 19.251019 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.05

Product Information

• Purity: 95%