oxan-4-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 292072
• Molecular Formular: C12H16O4S
• Molecular Mass: 256.31804
• Monoisotopic Mass: 256.07692999
• SMILES: O=S(=O)(c1ccc(C)cc1)OC1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CCOCC1
• InChI: InChI=1S/C12H16O4S/c1-10-2-4-12(5-3-10)17(13,14)16-11-6-8-15-9-7-11/h2-5,11H,6-9H2,1H3
• InChIKey: ZEERHWXRRLRIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-4-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: oxan-4-yl 4-methylbenzenesulfonate
• Synonyms: Tetrahydro-2H-pyran-4-yl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 97986-34-0
• MDL Number: MFCD16620977
• PubChem SID: 180677603
• PubChem CID: 13961807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0067208
• LogD (pH = 7.4): 2.0067208
• Log P: 2.0067208
• Molar Refractivity: 64.6795 cm^3
• Polarizability: 26.119442 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%