(2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate

C26H23F3O6S2 — CID 158629450

IUPAC(2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2c(OC)ccc3ccccc23)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H23O3S.CHF3O3S/c1-26-19-9-13-21(14-10-19)29(22-15-11-20(27-2)12-16-22)25-23-7-5-4-6-18(23)8-17-24(25)28-3;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyHYZWHPJKOZCERD-UHFFFAOYSA-M
MW552.59 g/mol
LogP6.01
Rot. Bonds6

About (2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate

(2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate (PubChem CID 158629450) has the molecular formula C26H23F3O6S2 and a molecular weight of 552.59 g/mol. Its IUPAC name is (2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate
PubChem CID158629450
Molecular FormulaC26H23F3O6S2
Molecular Weight552.59 g/mol
Exact Mass552.09
IUPAC Name(2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2c(OC)ccc3ccccc23)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H23O3S.CHF3O3S/c1-26-19-9-13-21(14-10-19)29(22-15-11-20(27-2)12-16-22)25-23-7-5-4-6-18(23)8-17-24(25)28-3;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyHYZWHPJKOZCERD-UHFFFAOYSA-M
XLogP6.01
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of (2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate (CID 158629450) is (2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate is COc1ccc([S+](c2ccc(OC)cc2)c2c(OC)ccc3ccccc23)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is HYZWHPJKOZCERD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23O3S.CHF3O3S/c1-26-19-9-13-21(14-10-19)29(22-15-11-20(27-2)12-16-22)25-23-7-5-4-6-18(23)8-17-24(25)28-3;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate?
(2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 552.59 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 158629450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).