ethyl 5-(chlorosulfonyl)furan-2-carboxylate

• ChemBase ID: 256585
• Molecular Formular: C7H7ClO5S
• Molecular Mass: 238.64548
• Monoisotopic Mass: 237.970272
• SMILES: S(=O)(=O)(c1oc(cc1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1ccc(o1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO5S/c1-2-12-7(9)5-3-4-6(13-5)14(8,10)11/h3-4H,2H2,1H3
• InChIKey: JBVARSZSFYYPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chlorosulfonyl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-(chlorosulfonyl)furan-2-carboxylate
• Synonyms: ethyl 5-(chlorosulfonyl)furan-2-carboxylate

Database IDs

• MDL Number: MFCD17976951
• PubChem SID: 164312495
• PubChem CID: 13090067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4293714
• LogD (pH = 7.4): 1.4293714
• Log P: 1.4293714
• Molar Refractivity: 48.6703 cm^3
• Polarizability: 19.812296 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.156

Product Information

• Purity: 95%