methyl 2-(chlorosulfonyl)cyclopent-1-ene-1-carboxylate

• ChemBase ID: 275470
• Molecular Formular: C7H9ClO4S
• Molecular Mass: 224.66196
• Monoisotopic Mass: 223.99100745
• SMILES: S(=O)(=O)(C1=C(C(=O)OC)CCC1)Cl
• Canonical SMILES: COC(=O)C1=C(CCC1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H9ClO4S/c1-12-7(9)5-3-2-4-6(5)13(8,10)11/h2-4H2,1H3
• InChIKey: CGDFFJBTLSJOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chlorosulfonyl)cyclopent-1-ene-1-carboxylate
• IUPAC Traditional name: methyl 2-(chlorosulfonyl)cyclopent-1-ene-1-carboxylate
• Synonyms: methyl 2-(chlorosulfonyl)cyclopent-1-ene-1-carboxylate

Database IDs

• MDL Number: MFCD19201102
• PubChem SID: 164331380
• PubChem CID: 15591259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0983169
• LogD (pH = 7.4): 1.0983169
• Log P: 1.0983169
• Molar Refractivity: 49.1495 cm^3
• Polarizability: 19.680592 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.183

Product Information

• Purity: 95%