methyl oxane-4-sulfonate

• ChemBase ID: 297241
• Molecular Formular: C6H12O4S
• Molecular Mass: 180.22208
• Monoisotopic Mass: 180.04562986
• SMILES: S(=O)(=O)(C1CCOCC1)OC
• Canonical SMILES: COS(=O)(=O)C1CCOCC1
• InChI: InChI=1S/C6H12O4S/c1-9-11(7,8)6-2-4-10-5-3-6/h6H,2-5H2,1H3
• InChIKey: YYQNKBSSIIDBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl oxane-4-sulfonate
• IUPAC Traditional name: methyl oxane-4-sulfonate
• Synonyms: 4-Tetrahydropyranyl methanesulfonate

Database IDs

• CAS Number: 134419-59-3
• MDL Number: MFCD11505063
• PubChem SID: 180682772
• PubChem CID: 9855641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3168483
• LogD (pH = 7.4): -0.3168483
• Log P: -0.3168483
• Molar Refractivity: 39.7369 cm^3
• Polarizability: 16.74008 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%