methyl 5-(chlorosulfonyl)furan-3-carboxylate

• ChemBase ID: 275012
• Molecular Formular: C6H5ClO5S
• Molecular Mass: 224.6189
• Monoisotopic Mass: 223.95462194
• SMILES: S(=O)(=O)(c1cc(co1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1coc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H5ClO5S/c1-11-6(8)4-2-5(12-3-4)13(7,9)10/h2-3H,1H3
• InChIKey: AUAUIWGJONUSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)furan-3-carboxylate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)furan-3-carboxylate
• Synonyms: methyl 5-(chlorosulfonyl)furan-3-carboxylate

Database IDs

• MDL Number: MFCD18839058
• PubChem SID: 164330922
• PubChem CID: 54593470

CALCULATED PROPERTIES

• Acid pKa: 18.569927
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1525624
• LogD (pH = 7.4): 1.1525624
• Log P: 1.1525624
• Molar Refractivity: 44.0442 cm^3
• Polarizability: 18.013247 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.685

Product Information

• Purity: 95%