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

C20H23F3O5S2 — CID 18350234

IUPAC2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc([S+]2CCCC2)c2ccc(OC3CCCCO3)cc2c1
InChIInChI=1S/C19H23O2S.CHF3O3S/c1-2-11-20-19(8-1)21-16-9-10-17-15(14-16)6-5-7-18(17)22-12-3-4-13-22;2-1(3,4)8(5,6)7/h5-7,9-10,14,19H,1-4,8,11-13H2;(H,5,6,7)/q+1;/p-1
InChIKeyITOHTSANBASBPK-UHFFFAOYSA-M
MW464.53 g/mol
LogP4.57
Rot. Bonds3

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

2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate (PubChem CID 18350234) has the molecular formula C20H23F3O5S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
PubChem CID18350234
Molecular FormulaC20H23F3O5S2
Molecular Weight464.53 g/mol
Exact Mass464.09
IUPAC Name2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc([S+]2CCCC2)c2ccc(OC3CCCCO3)cc2c1
InChIInChI=1S/C19H23O2S.CHF3O3S/c1-2-11-20-19(8-1)21-16-9-10-17-15(14-16)6-5-7-18(17)22-12-3-4-13-22;2-1(3,4)8(5,6)7/h5-7,9-10,14,19H,1-4,8,11-13H2;(H,5,6,7)/q+1;/p-1
InChIKeyITOHTSANBASBPK-UHFFFAOYSA-M
XLogP4.57
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate?
The IUPAC name of 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate (CID 18350234) is 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate.
What is the SMILES notation for 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate?
The canonical SMILES for 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1cc([S+]2CCCC2)c2ccc(OC3CCCCO3)cc2c1.
What is the InChIKey of 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate?
The InChIKey is ITOHTSANBASBPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23O2S.CHF3O3S/c1-2-11-20-19(8-1)21-16-9-10-17-15(14-16)6-5-7-18(17)22-12-3-4-13-22;2-1(3,4)8(5,6)7/h5-7,9-10,14,19H,1-4,8,11-13H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate?
2-[5-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate has a molecular weight of 464.53 g/mol, XLogP of 4.57, 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]oxyoxane;trifluoromethanesulfonate is sourced from PubChem (CID 18350234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).