4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate

C₁₅H₁₉F₃O₅S — CID 126582901

About 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate

4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate (PubChem CID 126582901) has the molecular formula C₁₅H₁₉F₃O₅S and a molecular weight of 368.37 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate
• PubChem CID: 126582901
• Molecular Formula: C₁₅H₁₉F₃O₅S
• Molecular Weight: 368.37 g/mol
• Exact Mass: 368.09
• IUPAC Name: 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCCCC2(C(F)(F)F)OCCO2)cc1
• InChI: InChI=1S/C15H19F3O5S/c1-12-4-6-13(7-5-12)24(19,20)23-9-3-2-8-14(15(16,17)18)21-10-11-22-14/h4-7H,2-3,8-11H2,1H3
• InChIKey: CXSFUFRQCPKUBL-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.37
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate?

The IUPAC name of 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate (CID 126582901) is 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate.

What is the SMILES notation for 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate?

The canonical SMILES for 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC2(C(F)(F)F)OCCO2)cc1.

What is the InChIKey of 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate?

The InChIKey is CXSFUFRQCPKUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O5S/c1-12-4-6-13(7-5-12)24(19,20)23-9-3-2-8-14(15(16,17)18)21-10-11-22-14/h4-7H,2-3,8-11H2,1H3.

What are the key properties of 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate?

4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate has a molecular weight of 368.37 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 126582901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126582901 — identifiers, structure, computed properties (public domain)

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