1,3-dioxan-4-ylmethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 273473
• Molecular Formular: C12H16O5S
• Molecular Mass: 272.31744
• Monoisotopic Mass: 272.07184461
• SMILES: S(=O)(=O)(OCC1OCOCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1CCOCO1
• InChI: InChI=1S/C12H16O5S/c1-10-2-4-12(5-3-10)18(13,14)17-8-11-6-7-15-9-16-11/h2-5,11H,6-9H2,1H3
• InChIKey: IRHAEPPTDCGPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxan-4-ylmethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1,3-dioxan-4-ylmethyl 4-methylbenzenesulfonate
• Synonyms: 1,3-dioxan-4-ylmethyl 4-methylbenzene-1-sulfonate

Database IDs

• MDL Number: MFCD18785482
• PubChem SID: 164329383
• PubChem CID: 54592849

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0098865
• LogD (pH = 7.4): 2.0098865
• Log P: 2.0098865
• Molar Refractivity: 65.6671 cm^3
• Polarizability: 26.85029 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.12

Product Information

• Purity: 95%