ethyl 5-(chlorosulfonyl)furan-3-carboxylate

• ChemBase ID: 101531
• Molecular Formular: C7H7ClO5S
• Molecular Mass: 238.64548
• Monoisotopic Mass: 237.970272
• SMILES: S(=O)(=O)(c1cc(co1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1coc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO5S/c1-2-12-7(9)5-3-6(13-4-5)14(8,10)11/h3-4H,2H2,1H3
• InChIKey: LEKOVVUPHAKDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 256373-91-8
• MDL Number: MFCD11109333
• PubChem SID: 162087116
• PubChem CID: 10130959

CALCULATED PROPERTIES

• Acid pKa: 18.561909
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5093703
• LogD (pH = 7.4): 1.5093703
• Log P: 1.5093703
• Molar Refractivity: 48.7928 cm^3
• Polarizability: 19.808779 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%