bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium

C23H18F3O2S+ — CID 58332381

IUPACbis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)c3ccccc23)C(F)(F)F)c2ccccc12
InChIInChI=1S/C23H18F3O2S/c1-27-19-11-13-21(17-9-5-3-7-15(17)19)29(23(24,25)26)22-14-12-20(28-2)16-8-4-6-10-18(16)22/h3-14H,1-2H3/q+1
InChIKeyREJVYQYDQMNCLR-UHFFFAOYSA-N
MW415.46 g/mol
LogP6.57
Rot. Bonds4

About bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium

bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium (PubChem CID 58332381) has the molecular formula C23H18F3O2S+ and a molecular weight of 415.46 g/mol. Its IUPAC name is bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium.

Molecular Properties

Compound Namebis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium
PubChem CID58332381
Molecular FormulaC23H18F3O2S+
Molecular Weight415.46 g/mol
Exact Mass415.10
IUPAC Namebis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)c3ccccc23)C(F)(F)F)c2ccccc12
InChIInChI=1S/C23H18F3O2S/c1-27-19-11-13-21(17-9-5-3-7-15(17)19)29(23(24,25)26)22-14-12-20(28-2)16-8-4-6-10-18(16)22/h3-14H,1-2H3/q+1
InChIKeyREJVYQYDQMNCLR-UHFFFAOYSA-N
XLogP6.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium?
The IUPAC name of bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium (CID 58332381) is bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium.
What is the SMILES notation for bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium?
The canonical SMILES for bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium is COc1ccc([S+](c2ccc(OC)c3ccccc23)C(F)(F)F)c2ccccc12.
What is the InChIKey of bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium?
The InChIKey is REJVYQYDQMNCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3O2S/c1-27-19-11-13-21(17-9-5-3-7-15(17)19)29(23(24,25)26)22-14-12-20(28-2)16-8-4-6-10-18(16)22/h3-14H,1-2H3/q+1.
What are the key properties of bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium?
bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium has a molecular weight of 415.46 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxynaphthalen-1-yl)-(trifluoromethyl)sulfanium is sourced from PubChem (CID 58332381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).