2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl methanesulfonate

• ChemBase ID: 172594
• Molecular Formular: C9H20O7S
• Molecular Mass: 272.3159
• Monoisotopic Mass: 272.09297398
• SMILES: OCCOCCOCCOCCOS(=O)(=O)C
• Canonical SMILES: OCCOCCOCCOCCOS(=O)(=O)C
• InChI: InChI=1S/C9H20O7S/c1-17(11,12)16-9-8-15-7-6-14-5-4-13-3-2-10/h10H,2-9H2,1H3
• InChIKey: YCKREPSOVRTYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl methanesulfonate
• IUPAC Traditional name: 2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl methanesulfonate
• Synonyms: 3,6,9,12-Tetraoxa-2-thiatetradecan-14-ol 2,2-Dioxide; 1-Methanesulfonyl-11-hydroxy-3,6,9-trioxaundecane

Database IDs

• CAS Number: 65883-12-7
• PubChem SID: 164228504
• PubChem CID: 4367373

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4134414
• LogD (pH = 7.4): -1.4134414
• Log P: -1.4134414
• Molar Refractivity: 60.4366 cm^3
• Polarizability: 25.10005 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol
• Apperance: Brown Oily Residue