methyl 2-{1-[(chlorosulfonyl)methyl]cyclopropyl}acetate

• ChemBase ID: 284672
• Molecular Formular: C7H11ClO4S
• Molecular Mass: 226.67784
• Monoisotopic Mass: 226.00665751
• SMILES: S(=O)(=O)(CC1(CC1)CC(=O)OC)Cl
• Canonical SMILES: COC(=O)CC1(CC1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H11ClO4S/c1-12-6(9)4-7(2-3-7)5-13(8,10)11/h2-5H2,1H3
• InChIKey: XKJRXBCSVFYXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[(chlorosulfonyl)methyl]cyclopropyl}acetate
• IUPAC Traditional name: methyl 2-{1-[(chlorosulfonyl)methyl]cyclopropyl}acetate
• Synonyms: methyl 2-{1-[(chlorosulfonyl)methyl]cyclopropyl}acetate

Database IDs

• MDL Number: MFCD21602461
• PubChem SID: 180670203
• PubChem CID: 73994644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38601103
• LogD (pH = 7.4): 0.38601103
• Log P: 0.38601103
• Molar Refractivity: 47.6026 cm^3
• Polarizability: 19.935474 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.15

Product Information

• Purity: 95%