1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate

C14H19F3O4S2 — CID 18350216

IUPAC1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate
SMILESCCCOC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H19OS.CHF3O3S/c1-2-9-14-12-8-10-15(11-12)13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-7,12H,2,8-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyCQPVXTCEDGSHIU-UHFFFAOYSA-M
MW372.43 g/mol
LogP2.91
Rot. Bonds4

About 1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate

1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate (PubChem CID 18350216) has the molecular formula C14H19F3O4S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate
PubChem CID18350216
Molecular FormulaC14H19F3O4S2
Molecular Weight372.43 g/mol
Exact Mass372.07
IUPAC Name1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate
SMILESCCCOC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H19OS.CHF3O3S/c1-2-9-14-12-8-10-15(11-12)13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-7,12H,2,8-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyCQPVXTCEDGSHIU-UHFFFAOYSA-M
XLogP2.91
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate (CID 18350216) is 1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate is CCCOC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is CQPVXTCEDGSHIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19OS.CHF3O3S/c1-2-9-14-12-8-10-15(11-12)13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-7,12H,2,8-11H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate?
1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 372.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18350216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).