[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate

C23H18F4O4S2 — CID 59378250

About [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate

[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59378250) has the molecular formula C23H18F4O4S2 and a molecular weight of 498.52 g/mol. Its IUPAC name is [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 59378250
• Molecular Formula: C23H18F4O4S2
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.06
• IUPAC Name: [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC2CSc3cc(F)cc(-c4ccccc4C(F)(F)F)c3O2)cc1
• InChI: InChI=1S/C23H18F4O4S2/c1-14-6-8-17(9-7-14)33(28,29)30-12-16-13-32-21-11-15(24)10-19(22(21)31-16)18-4-2-3-5-20(18)23(25,26)27/h2-11,16H,12-13H2,1H3
• InChIKey: RADWBSIGZYJDFV-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate (CID 59378250) is [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CSc3cc(F)cc(-c4ccccc4C(F)(F)F)c3O2)cc1.

What is the InChIKey of [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is RADWBSIGZYJDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4O4S2/c1-14-6-8-17(9-7-14)33(28,29)30-12-16-13-32-21-11-15(24)10-19(22(21)31-16)18-4-2-3-5-20(18)23(25,26)27/h2-11,16H,12-13H2,1H3.

What are the key properties of [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?

[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 498.52 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59378250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).