[4-(thiophen-2-yl)oxan-4-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 77503
• Molecular Formular: C17H20O4S2
• Molecular Mass: 352.4683
• Monoisotopic Mass: 352.08030112
• SMILES: O1CCC(c2cccs2)(CC1)COS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1(CCOCC1)c1cccs1
• InChI: InChI=1S/C17H20O4S2/c1-14-4-6-15(7-5-14)23(18,19)21-13-17(8-10-20-11-9-17)16-3-2-12-22-16/h2-7,12H,8-11,13H2,1H3
• InChIKey: OZWQPINOYPXHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiophen-2-yl)oxan-4-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [4-(thiophen-2-yl)oxan-4-yl]methyl 4-methylbenzenesulfonate
• Synonyms: (4-Thien-2-yltetrahydro-2H-pyran-4-yl)methyl 4-methylphenylsulphonate 97%; (4-thien-2-yltetrahydropyran-4-yl)methyl toluene-4-sulfonate

Database IDs

• CAS Number: 921938-87-6
• MDL Number: MFCD09879933
• PubChem SID: 162042375
• PubChem CID: 24229670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8920076
• LogD (pH = 7.4): 3.8920076
• Log P: 3.8920076
• Molar Refractivity: 90.8805 cm^3
• Polarizability: 36.202137 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103.5-105°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%