(2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate

C23H17F3O4S2 — CID 158730785

IUPAC(2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.Oc1ccc2ccccc2c1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16OS.CHF3O3S/c23-21-16-15-17-9-7-8-14-20(17)22(21)24(18-10-3-1-4-11-18)19-12-5-2-6-13-19;2-1(3,4)8(5,6)7/h1-16H;(H,5,6,7)
InChIKeyILBNEKBUHZWUPL-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.69
Rot. Bonds3

About (2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate

(2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 158730785) has the molecular formula C23H17F3O4S2 and a molecular weight of 478.51 g/mol. Its IUPAC name is (2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID158730785
Molecular FormulaC23H17F3O4S2
Molecular Weight478.51 g/mol
Exact Mass478.05
IUPAC Name(2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.Oc1ccc2ccccc2c1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16OS.CHF3O3S/c23-21-16-15-17-9-7-8-14-20(17)22(21)24(18-10-3-1-4-11-18)19-12-5-2-6-13-19;2-1(3,4)8(5,6)7/h1-16H;(H,5,6,7)
InChIKeyILBNEKBUHZWUPL-UHFFFAOYSA-N
XLogP5.69
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.69
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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Related Compounds

1,1'-Thiobis(2-naphthol)
CID 86951
Ipa-3
CID 521106
2-(Naphthalen-2-ylsulfonyl)naphthalene-1,4-diol
CID 44562747
2-[5-(2,5-Dihydroxyphenyl)sulfonylnaphthalen-1-yl]sulfonylbenzene-1,4-diol
CID 3483852
4-(4-Hydroxyphenyl)sulfonylnaphthalen-1-ol
CID 16226213
6-(3-Hydroxyphenyl)-1-(4-methylphenyl)sulfonylnaphthalen-2-ol
CID 24949871
1-(Benzenesulfonyl)-6-(3-hydroxyphenyl)naphthalen-2-ol
CID 24950392
2-Naphthalenesulfonic acid, 3-((5-hydroxy-2-((4-hydroxyphenyl)sulfonyl)phenyl)methyl)-, sodium salt (1:1)
CID 23668783
2-(Trifluoromethylsulfonyloxy)-3-(methylthio)naphthalene
CID 86678020
1-(4-Fluorophenyl)sulfanylnaphthalen-2-ol
CID 132519665
1-(Phenylthio)naphthalen-2-ol
CID 13371544
1-(Trifluoromethylsulfanyl)naphthalen-2-ol
CID 125478037

Frequently Asked Questions

What is the IUPAC name of (2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate (CID 158730785) is (2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.Oc1ccc2ccccc2c1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of (2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is ILBNEKBUHZWUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16OS.CHF3O3S/c23-21-16-15-17-9-7-8-14-20(17)22(21)24(18-10-3-1-4-11-18)19-12-5-2-6-13-19;2-1(3,4)8(5,6)7/h1-16H;(H,5,6,7).
What are the key properties of (2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate?
(2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 478.51 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 158730785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).