bromo(methanesulfonyl)methane

• ChemBase ID: 242878
• Molecular Formular: C2H5BrO2S
• Molecular Mass: 173.0289
• Monoisotopic Mass: 171.9193624
• SMILES: S(=O)(=O)(CBr)C
• Canonical SMILES: BrCS(=O)(=O)C
• InChI: InChI=1S/C2H5BrO2S/c1-6(4,5)2-3/h2H2,1H3
• InChIKey: ORVHFQDFCYNSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(methanesulfonyl)methane
• IUPAC Traditional name: bromo(methanesulfonyl)methane
• Synonyms: bromo(methanesulfonyl)methane

Database IDs

• MDL Number: MFCD20621856
• PubChem SID: 164298788
• PubChem CID: 13296770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3421064
• LogD (pH = 7.4): -0.3421064
• Log P: -0.3421064
• Molar Refractivity: 27.6071 cm^3
• Polarizability: 11.698427 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): -0.745

Product Information

• Purity: 95%