bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium

C24H20F3O2S+ — CID 58332371

IUPACbis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium
SMILESCOc1ccc([S+](CC(F)(F)F)c2ccc(OC)c3ccccc23)c2ccccc12
InChIInChI=1S/C24H20F3O2S/c1-28-20-11-13-22(18-9-5-3-7-16(18)20)30(15-24(25,26)27)23-14-12-21(29-2)17-8-4-6-10-19(17)23/h3-14H,15H2,1-2H3/q+1
InChIKeyHZYSSWYNTUNPOM-UHFFFAOYSA-N
MW429.48 g/mol
LogP6.61
Rot. Bonds5

About bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium

bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium (PubChem CID 58332371) has the molecular formula C24H20F3O2S+ and a molecular weight of 429.48 g/mol. Its IUPAC name is bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium.

Molecular Properties

Compound Namebis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium
PubChem CID58332371
Molecular FormulaC24H20F3O2S+
Molecular Weight429.48 g/mol
Exact Mass429.11
IUPAC Namebis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium
SMILESCOc1ccc([S+](CC(F)(F)F)c2ccc(OC)c3ccccc23)c2ccccc12
InChIInChI=1S/C24H20F3O2S/c1-28-20-11-13-22(18-9-5-3-7-16(18)20)30(15-24(25,26)27)23-14-12-21(29-2)17-8-4-6-10-19(17)23/h3-14H,15H2,1-2H3/q+1
InChIKeyHZYSSWYNTUNPOM-UHFFFAOYSA-N
XLogP6.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 56.61
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)-(2,2,2-trifluoroethyl)sulfanium?
The IUPAC name of bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium (CID 58332371) is bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium.
What is the SMILES notation for bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium?
The canonical SMILES for bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium is COc1ccc([S+](CC(F)(F)F)c2ccc(OC)c3ccccc23)c2ccccc12.
What is the InChIKey of bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium?
The InChIKey is HZYSSWYNTUNPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3O2S/c1-28-20-11-13-22(18-9-5-3-7-16(18)20)30(15-24(25,26)27)23-14-12-21(29-2)17-8-4-6-10-19(17)23/h3-14H,15H2,1-2H3/q+1.
What are the key properties of bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium?
bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium has a molecular weight of 429.48 g/mol, XLogP of 6.61, 5 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)-(2,2,2-trifluoroethyl)sulfanium is sourced from PubChem (CID 58332371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).