4-(bromomethyl)-4-(methanesulfonylmethyl)oxane

• ChemBase ID: 242690
• Molecular Formular: C8H15BrO3S
• Molecular Mass: 271.1719
• Monoisotopic Mass: 269.99252734
• SMILES: S(=O)(=O)(CC1(CBr)CCOCC1)C
• Canonical SMILES: BrCC1(CCOCC1)CS(=O)(=O)C
• InChI: InChI=1S/C8H15BrO3S/c1-13(10,11)7-8(6-9)2-4-12-5-3-8/h2-7H2,1H3
• InChIKey: QYLALZRZALGVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-4-(methanesulfonylmethyl)oxane
• IUPAC Traditional name: 4-(bromomethyl)-4-(methanesulfonylmethyl)oxane
• Synonyms: 4-(bromomethyl)-4-(methanesulfonylmethyl)oxane

Database IDs

• MDL Number: MFCD21181555
• PubChem SID: 164298600
• PubChem CID: 65004771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08967887
• LogD (pH = 7.4): -0.08967887
• Log P: -0.08967887
• Molar Refractivity: 55.9508 cm^3
• Polarizability: 22.501537 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -0.725

Product Information

• Purity: 95%