1-(3-bromopropanesulfonyl)-2-methoxyethane

• ChemBase ID: 267501
• Molecular Formular: C6H13BrO3S
• Molecular Mass: 245.13462
• Monoisotopic Mass: 243.97687728
• SMILES: S(=O)(=O)(CCOC)CCCBr
• Canonical SMILES: BrCCCS(=O)(=O)CCOC
• InChI: InChI=1S/C6H13BrO3S/c1-10-4-6-11(8,9)5-2-3-7/h2-6H2,1H3
• InChIKey: PXDYKWORINBEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropanesulfonyl)-2-methoxyethane
• IUPAC Traditional name: 1-(3-bromopropanesulfonyl)-2-methoxyethane
• Synonyms: 1-[(3-bromopropane)sulfonyl]-2-methoxyethane

Database IDs

• MDL Number: MFCD12172163
• PubChem SID: 164323411
• PubChem CID: 43445962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13362397
• LogD (pH = 7.4): -0.13362397
• Log P: -0.13362397
• Molar Refractivity: 48.1891 cm^3
• Polarizability: 19.594439 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%