2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate

C19H21F3O5S2 — CID 18350177

IUPAC2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc([S+]2CCCC2)c2ccc(OC3CCCO3)cc2c1
InChIInChI=1S/C18H21O2S.CHF3O3S/c1-2-12-21(11-1)17-6-3-5-14-13-15(8-9-16(14)17)20-18-7-4-10-19-18;2-1(3,4)8(5,6)7/h3,5-6,8-9,13,18H,1-2,4,7,10-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyBFMOYMFACSVIRX-UHFFFAOYSA-M
MW450.50 g/mol
LogP4.18
Rot. Bonds3

About 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate

2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate (PubChem CID 18350177) has the molecular formula C19H21F3O5S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate
PubChem CID18350177
Molecular FormulaC19H21F3O5S2
Molecular Weight450.50 g/mol
Exact Mass450.08
IUPAC Name2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc([S+]2CCCC2)c2ccc(OC3CCCO3)cc2c1
InChIInChI=1S/C18H21O2S.CHF3O3S/c1-2-12-21(11-1)17-6-3-5-14-13-15(8-9-16(14)17)20-18-7-4-10-19-18;2-1(3,4)8(5,6)7/h3,5-6,8-9,13,18H,1-2,4,7,10-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyBFMOYMFACSVIRX-UHFFFAOYSA-M
XLogP4.18
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.18
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate?
The IUPAC name of 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate (CID 18350177) is 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate.
What is the SMILES notation for 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate?
The canonical SMILES for 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1cc([S+]2CCCC2)c2ccc(OC3CCCO3)cc2c1.
What is the InChIKey of 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate?
The InChIKey is BFMOYMFACSVIRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21O2S.CHF3O3S/c1-2-12-21(11-1)17-6-3-5-14-13-15(8-9-16(14)17)20-18-7-4-10-19-18;2-1(3,4)8(5,6)7/h3,5-6,8-9,13,18H,1-2,4,7,10-12H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate?
2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate has a molecular weight of 450.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate is sourced from PubChem (CID 18350177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).