2-(2-chloroethoxy)ethyl methanesulfonate

• ChemBase ID: 137137
• Molecular Formular: C5H11ClO4S
• Molecular Mass: 202.65644
• Monoisotopic Mass: 202.00665751
• SMILES: CS(=O)(=O)OCCOCCCl
• Canonical SMILES: ClCCOCCOS(=O)(=O)C
• InChI: InChI=1S/C5H11ClO4S/c1-11(7,8)10-5-4-9-3-2-6/h2-5H2,1H3
• InChIKey: GVJDQAKZSHYMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethoxy)ethyl methanesulfonate
• IUPAC Traditional name: 2-(2-chloroethoxy)ethyl methanesulfonate
• Synonyms: 2-(2-Chloroethoxy)ethyl methanesulfonate; 2-(2-氯乙氧基)乙基甲磺酸酯

Database IDs

• CAS Number: 138139-52-3
• MDL Number: MFCD00134406
• PubChem SID: 162231402
• PubChem CID: 21217374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.03510149
• LogD (pH = 7.4): 0.03510149
• Log P: 0.03510149
• Molar Refractivity: 41.4006 cm^3
• Polarizability: 17.552238 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H11ClO4S