3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate

C14H19F3O5S2 — CID 18350126

IUPAC3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate
SMILESCOCCOC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H19O2S.CHF3O3S/c1-14-8-9-15-12-7-10-16(11-12)13-5-3-2-4-6-13;2-1(3,4)8(5,6)7/h2-6,12H,7-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVQGJXLDARJPJEG-UHFFFAOYSA-M
MW388.43 g/mol
LogP2.15
Rot. Bonds5

About 3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate

3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate (PubChem CID 18350126) has the molecular formula C14H19F3O5S2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate
PubChem CID18350126
Molecular FormulaC14H19F3O5S2
Molecular Weight388.43 g/mol
Exact Mass388.06
IUPAC Name3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate
SMILESCOCCOC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H19O2S.CHF3O3S/c1-14-8-9-15-12-7-10-16(11-12)13-5-3-2-4-6-13;2-1(3,4)8(5,6)7/h2-6,12H,7-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVQGJXLDARJPJEG-UHFFFAOYSA-M
XLogP2.15
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate (CID 18350126) is 3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate is COCCOC1CC[S+](c2ccccc2)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is VQGJXLDARJPJEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19O2S.CHF3O3S/c1-14-8-9-15-12-7-10-16(11-12)13-5-3-2-4-6-13;2-1(3,4)8(5,6)7/h2-6,12H,7-11H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate?
3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 388.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18350126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).