oxan-4-ylmethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 75487
• Molecular Formular: C13H18O4S
• Molecular Mass: 270.34462
• Monoisotopic Mass: 270.09258006
• SMILES: O=S(=O)(c1ccc(cc1)C)OCC1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1CCOCC1
• InChI: InChI=1S/C13H18O4S/c1-11-2-4-13(5-3-11)18(14,15)17-10-12-6-8-16-9-7-12/h2-5,12H,6-10H2,1H3
• InChIKey: DCBKCZSYJRZBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-4-ylmethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: oxan-4-ylmethyl 4-methylbenzenesulfonate
• Synonyms: (Tetrahydro-2H-pyran-4-yl)methyl tosylate; (Tetrahydro-2H-pyran-4-yl)methyl 4-methylbenzenesulphonate 98%

Database IDs

• CAS Number: 101691-65-0
• MDL Number: MFCD09475806
• PubChem SID: 162040405
• PubChem CID: 19077576

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4673214
• LogD (pH = 7.4): 2.4673214
• Log P: 2.4673214
• Molar Refractivity: 69.4975 cm^3
• Polarizability: 27.953018 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant