1-bromo-3-methanesulfonyl-2,2-dimethylpropane

• ChemBase ID: 242002
• Molecular Formular: C6H13BrO2S
• Molecular Mass: 229.13522
• Monoisotopic Mass: 227.98196266
• SMILES: S(=O)(=O)(CC(CBr)(C)C)C
• Canonical SMILES: BrCC(CS(=O)(=O)C)(C)C
• InChI: InChI=1S/C6H13BrO2S/c1-6(2,4-7)5-10(3,8)9/h4-5H2,1-3H3
• InChIKey: BYLWRXDJHRLRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methanesulfonyl-2,2-dimethylpropane
• IUPAC Traditional name: 1-bromo-3-methanesulfonyl-2,2-dimethylpropane
• Synonyms: 1-bromo-3-methanesulfonyl-2,2-dimethylpropane

Database IDs

• MDL Number: MFCD21133671
• PubChem SID: 164297912
• PubChem CID: 65000046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73283744
• LogD (pH = 7.4): 0.73283744
• Log P: 0.73283744
• Molar Refractivity: 46.4015 cm^3
• Polarizability: 18.810774 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%