1-(bromomethyl)-1-(methanesulfonylmethyl)cyclopropane

• ChemBase ID: 242410
• Molecular Formular: C6H11BrO2S
• Molecular Mass: 227.11934
• Monoisotopic Mass: 225.96631259
• SMILES: S(=O)(=O)(CC1(CC1)CBr)C
• Canonical SMILES: BrCC1(CC1)CS(=O)(=O)C
• InChI: InChI=1S/C6H11BrO2S/c1-10(8,9)5-6(4-7)2-3-6/h2-5H2,1H3
• InChIKey: SXXUNLPFKDPLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-1-(methanesulfonylmethyl)cyclopropane
• IUPAC Traditional name: 1-(bromomethyl)-1-(methanesulfonylmethyl)cyclopropane
• Synonyms: 1-(bromomethyl)-1-(methanesulfonylmethyl)cyclopropane

Database IDs

• MDL Number: MFCD20886228
• PubChem SID: 164298320
• PubChem CID: 65008218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.26911157
• LogD (pH = 7.4): 0.26911157
• Log P: 0.26911157
• Molar Refractivity: 44.5993 cm^3
• Polarizability: 18.125322 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): -0.0030

Product Information

• Purity: 95%