1-(bromomethyl)-1-(methanesulfonylmethyl)cyclobutane

• ChemBase ID: 242230
• Molecular Formular: C7H13BrO2S
• Molecular Mass: 241.14592
• Monoisotopic Mass: 239.98196266
• SMILES: S(=O)(=O)(CC1(CBr)CCC1)C
• Canonical SMILES: BrCC1(CCC1)CS(=O)(=O)C
• InChI: InChI=1S/C7H13BrO2S/c1-11(9,10)6-7(5-8)3-2-4-7/h2-6H2,1H3
• InChIKey: NLGMVDVRUYIXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20940849
• PubChem SID: 164298140
• PubChem CID: 65009158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7136802
• LogD (pH = 7.4): 0.7136802
• Log P: 0.7136802
• Molar Refractivity: 49.2003 cm^3
• Polarizability: 19.922396 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.556

Product Information

• Purity: 95%