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

• ChemBase ID: 275502
• Molecular Formular: C8H11ClO4S
• Molecular Mass: 238.68854
• Monoisotopic Mass: 238.00665751
• SMILES: S(=O)(=O)(C1=C(C(=O)OC)CCCC1)Cl
• Canonical SMILES: COC(=O)C1=C(CCCC1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H11ClO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H2,1H3
• InChIKey: ACLKEPHVZGCZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381873
• PubChem SID: 164331412
• PubChem CID: 18341008

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5428855
• LogD (pH = 7.4): 1.5428855
• Log P: 1.5428855
• Molar Refractivity: 53.7505 cm^3
• Polarizability: 21.492413 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.742

Product Information

• Purity: 95%