3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate

C17H19F3O5S2 — CID 87515898

IUPAC3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate
SMILESCOCOC1CC[S+](c2cccc3ccccc23)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H19O2S.CHF3O3S/c1-17-12-18-14-9-10-19(11-14)16-8-4-6-13-5-2-3-7-15(13)16;2-1(3,4)8(5,6)7/h2-8,14H,9-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyZWIDOGWVDRZIAU-UHFFFAOYSA-M
MW424.46 g/mol
LogP3.26
Rot. Bonds4

About 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate

3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate (PubChem CID 87515898) has the molecular formula C17H19F3O5S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate
PubChem CID87515898
Molecular FormulaC17H19F3O5S2
Molecular Weight424.46 g/mol
Exact Mass424.06
IUPAC Name3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate
SMILESCOCOC1CC[S+](c2cccc3ccccc23)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H19O2S.CHF3O3S/c1-17-12-18-14-9-10-19(11-14)16-8-4-6-13-5-2-3-7-15(13)16;2-1(3,4)8(5,6)7/h2-8,14H,9-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyZWIDOGWVDRZIAU-UHFFFAOYSA-M
XLogP3.26
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate (CID 87515898) is 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate is COCOC1CC[S+](c2cccc3ccccc23)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is ZWIDOGWVDRZIAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19O2S.CHF3O3S/c1-17-12-18-14-9-10-19(11-14)16-8-4-6-13-5-2-3-7-15(13)16;2-1(3,4)8(5,6)7/h2-8,14H,9-12H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate?
3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 424.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87515898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).