3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate

C13H17F3O4S2 — CID 18350161

IUPAC3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate
SMILESCCOC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H17OS.CHF3O3S/c1-2-13-11-8-9-14(10-11)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7/h3-7,11H,2,8-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyLLRVLGYEGJQXFV-UHFFFAOYSA-M
MW358.40 g/mol
LogP2.52
Rot. Bonds3

About 3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate

3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate (PubChem CID 18350161) has the molecular formula C13H17F3O4S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate
PubChem CID18350161
Molecular FormulaC13H17F3O4S2
Molecular Weight358.40 g/mol
Exact Mass358.05
IUPAC Name3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate
SMILESCCOC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H17OS.CHF3O3S/c1-2-13-11-8-9-14(10-11)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7/h3-7,11H,2,8-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyLLRVLGYEGJQXFV-UHFFFAOYSA-M
XLogP2.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.52
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 3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate (CID 18350161) is 3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate is CCOC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is LLRVLGYEGJQXFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17OS.CHF3O3S/c1-2-13-11-8-9-14(10-11)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7/h3-7,11H,2,8-10H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate?
3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 358.40 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18350161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).