methyl 5-bromo-4-(chlorosulfonyl)furan-2-carboxylate

• ChemBase ID: 281502
• Molecular Formular: C6H4BrClO5S
• Molecular Mass: 303.51496
• Monoisotopic Mass: 301.86513391
• SMILES: c1(S(=O)(=O)Cl)cc(oc1Br)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C6H4BrClO5S/c1-12-6(9)3-2-4(5(7)13-3)14(8,10)11/h2H,1H3
• InChIKey: ZIIAGVWPJNCSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-(chlorosulfonyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-4-(chlorosulfonyl)furan-2-carboxylate
• Synonyms: methyl 5-bromo-4-(chlorosulfonyl)-2-furoate

Database IDs

• MDL Number: MFCD12913283
• PubChem SID: 180667033
• PubChem CID: 45792634

CALCULATED PROPERTIES

• Acid pKa: 19.563965
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4523805
• LogD (pH = 7.4): 1.4523805
• Log P: 1.4523805
• Molar Refractivity: 52.0732 cm^3
• Polarizability: 21.2184 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.178

Product Information

• Purity: 95%