[2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate

C₁₃H₁₅F₃O₄S₃ — CID 135005105

About [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate

[2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate (PubChem CID 135005105) has the molecular formula C₁₃H₁₅F₃O₄S₃ and a molecular weight of 388.45 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate
• PubChem CID: 135005105
• Molecular Formula: C₁₃H₁₅F₃O₄S₃
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.01
• IUPAC Name: [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC(C2SCCCS2=O)C(F)(F)F)cc1
• InChI: InChI=1S/C13H15F3O4S3/c1-9-3-5-10(6-4-9)23(18,19)20-11(13(14,15)16)12-21-7-2-8-22(12)17/h3-6,11-12H,2,7-8H2,1H3
• InChIKey: HOHLKBWALVGONW-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 60.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	2.84
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 [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate?

The IUPAC name of [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate (CID 135005105) is [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate?

The canonical SMILES for [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C2SCCCS2=O)C(F)(F)F)cc1.

What is the InChIKey of [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate?

The InChIKey is HOHLKBWALVGONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4S3/c1-9-3-5-10(6-4-9)23(18,19)20-11(13(14,15)16)12-21-7-2-8-22(12)17/h3-6,11-12H,2,7-8H2,1H3.

What are the key properties of [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate?

[2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate has a molecular weight of 388.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2,2-trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135005105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135005105 — identifiers, structure, computed properties (public domain)

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