1-oxa-9-thiaspiro[5.5]undecan-4-yl methanesulfonate

• ChemBase ID: 236154
• Molecular Formular: C10H18O4S2
• Molecular Mass: 266.37752
• Monoisotopic Mass: 266.06465106
• SMILES: S(=O)(=O)(OC1CC2(OCC1)CCSCC2)C
• Canonical SMILES: CS(=O)(=O)OC1CCOC2(C1)CCSCC2
• InChI: InChI=1S/C10H18O4S2/c1-16(11,12)14-9-2-5-13-10(8-9)3-6-15-7-4-10/h9H,2-8H2,1H3
• InChIKey: MYDRBZWRLXCTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxa-9-thiaspiro[5.5]undecan-4-yl methanesulfonate
• IUPAC Traditional name: 1-oxa-9-thiaspiro[5.5]undecan-4-yl methanesulfonate
• Synonyms: 1-oxa-9-thiaspiro[5.5]undecan-4-yl methanesulfonate

Database IDs

• MDL Number: MFCD22196526
• PubChem SID: 164292064
• PubChem CID: 12035391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1552022
• LogD (pH = 7.4): 0.1552022
• Log P: 0.1552022
• Molar Refractivity: 63.832 cm^3
• Polarizability: 26.386932 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.204

Product Information

• Purity: 95%