diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate

C26H19F3O2S — CID 162253416

IUPACdiphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate
SMILESCC(=O)[O-].Fc1cc([S+](c2ccccc2)c2ccccc2)c(F)c(F)c1-c1ccccc1
InChIInChI=1S/C24H16F3S.C2H4O2/c25-20-16-21(23(26)24(27)22(20)17-10-4-1-5-11-17)28(18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-2(3)4/h1-16H;1H3,(H,3,4)/q+1;/p-1
InChIKeyPMIGWLWCGSXNHA-UHFFFAOYSA-M
MW452.50 g/mol
LogP5.62
Rot. Bonds4

About diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate

diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate (PubChem CID 162253416) has the molecular formula C26H19F3O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate.

Molecular Properties

Compound Namediphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate
PubChem CID162253416
Molecular FormulaC26H19F3O2S
Molecular Weight452.50 g/mol
Exact Mass452.11
IUPAC Namediphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate
SMILESCC(=O)[O-].Fc1cc([S+](c2ccccc2)c2ccccc2)c(F)c(F)c1-c1ccccc1
InChIInChI=1S/C24H16F3S.C2H4O2/c25-20-16-21(23(26)24(27)22(20)17-10-4-1-5-11-17)28(18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-2(3)4/h1-16H;1H3,(H,3,4)/q+1;/p-1
InChIKeyPMIGWLWCGSXNHA-UHFFFAOYSA-M
XLogP5.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate?
The IUPAC name of diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate (CID 162253416) is diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate.
What is the SMILES notation for diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate?
The canonical SMILES for diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate is CC(=O)[O-].Fc1cc([S+](c2ccccc2)c2ccccc2)c(F)c(F)c1-c1ccccc1.
What is the InChIKey of diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate?
The InChIKey is PMIGWLWCGSXNHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16F3S.C2H4O2/c25-20-16-21(23(26)24(27)22(20)17-10-4-1-5-11-17)28(18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-2(3)4/h1-16H;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate?
diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate has a molecular weight of 452.50 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(2,3,5-trifluoro-4-phenylphenyl)sulfanium acetate is sourced from PubChem (CID 162253416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).