methyl 4-(chlorosulfonyl)-5-ethylfuran-2-carboxylate

• ChemBase ID: 248179
• Molecular Formular: C8H9ClO5S
• Molecular Mass: 252.67206
• Monoisotopic Mass: 251.98592207
• SMILES: c1(S(=O)(=O)Cl)cc(oc1CC)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)S(=O)(=O)Cl)CC
• InChI: InChI=1S/C8H9ClO5S/c1-3-5-7(15(9,11)12)4-6(14-5)8(10)13-2/h4H,3H2,1-2H3
• InChIKey: GELHDUGJCCZDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chlorosulfonyl)-5-ethylfuran-2-carboxylate
• IUPAC Traditional name: methyl 4-(chlorosulfonyl)-5-ethylfuran-2-carboxylate
• Synonyms: methyl 4-(chlorosulfonyl)-5-ethylfuran-2-carboxylate

Database IDs

• PubChem SID: 164304089
• PubChem CID: 71758403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7053561
• LogD (pH = 7.4): 1.7053561
• Log P: 1.7053561
• Molar Refractivity: 54.3421 cm^3
• Polarizability: 21.54068 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.343

Product Information

• Purity: 95%