2-({1,3-bis[(4-methylbenzenesulfonyl)oxy]propan-2-yl}oxy)oxane

• ChemBase ID: 87700
• Molecular Formular: C22H28O8S2
• Molecular Mass: 484.58292
• Monoisotopic Mass: 484.12255986
• SMILES: O(CC(COS(=O)(=O)c1ccc(cc1)C)OC1OCCCC1)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC(OC1CCCCO1)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H28O8S2/c1-17-6-10-20(11-7-17)31(23,24)28-15-19(30-22-5-3-4-14-27-22)16-29-32(25,26)21-12-8-18(2)9-13-21/h6-13,19,22H,3-5,14-16H2,1-2H3
• InChIKey: JZVMGCAMVLHQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1,3-bis[(4-methylbenzenesulfonyl)oxy]propan-2-yl}oxy)oxane
• IUPAC Traditional name: 2-({1,3-bis[(4-methylbenzenesulfonyl)oxy]propan-2-yl}oxy)oxane
• Synonyms: 2-O-Tetrahydropyranyl-1,3-di-O-p-toluenesulphonylpropanetriol 95%+

Database IDs

• MDL Number: MFCD03002362
• PubChem SID: 162074740
• PubChem CID: 2737268

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.832903
• LogD (pH = 7.4): 4.832903
• Log P: 4.832903
• Molar Refractivity: 119.1862 cm^3
• Polarizability: 48.57518 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant