8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate

C15H15F3O4S2 — CID 18350156

IUPAC8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.Oc1ccc2cccc([S+]3CCCC3)c2c1
InChIInChI=1S/C14H14OS.CHF3O3S/c15-12-7-6-11-4-3-5-14(13(11)10-12)16-8-1-2-9-16;2-1(3,4)8(5,6)7/h3-7,10H,1-2,8-9H2;(H,5,6,7)
InChIKeyDARNCGBGVRQGOL-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.37
Rot. Bonds1

About 8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate

8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate (PubChem CID 18350156) has the molecular formula C15H15F3O4S2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate.

Molecular Properties

Compound Name8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate
PubChem CID18350156
Molecular FormulaC15H15F3O4S2
Molecular Weight380.41 g/mol
Exact Mass380.04
IUPAC Name8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.Oc1ccc2cccc([S+]3CCCC3)c2c1
InChIInChI=1S/C14H14OS.CHF3O3S/c15-12-7-6-11-4-3-5-14(13(11)10-12)16-8-1-2-9-16;2-1(3,4)8(5,6)7/h3-7,10H,1-2,8-9H2;(H,5,6,7)
InChIKeyDARNCGBGVRQGOL-UHFFFAOYSA-N
XLogP3.37
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
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 8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate?
The IUPAC name of 8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate (CID 18350156) is 8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate.
What is the SMILES notation for 8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate?
The canonical SMILES for 8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.Oc1ccc2cccc([S+]3CCCC3)c2c1.
What is the InChIKey of 8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate?
The InChIKey is DARNCGBGVRQGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS.CHF3O3S/c15-12-7-6-11-4-3-5-14(13(11)10-12)16-8-1-2-9-16;2-1(3,4)8(5,6)7/h3-7,10H,1-2,8-9H2;(H,5,6,7).
What are the key properties of 8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate?
8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate has a molecular weight of 380.41 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate is sourced from PubChem (CID 18350156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).