diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium

C26H25F6O3S+ — CID 140915935

IUPACdiphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium
SMILESCOCOC(C(F)(F)F)(C(F)(F)F)C(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H25F6O3S/c1-23(2,24(25(27,28)29,26(30,31)32)34-18-33-3)35-19-14-16-22(17-15-19)36(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1
InChIKeyLAKVRWRRMKWHEV-UHFFFAOYSA-N
MW531.54 g/mol
LogP7.42
Rot. Bonds9

About diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium

diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium (PubChem CID 140915935) has the molecular formula C26H25F6O3S+ and a molecular weight of 531.54 g/mol. Its IUPAC name is diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium
PubChem CID140915935
Molecular FormulaC26H25F6O3S+
Molecular Weight531.54 g/mol
Exact Mass531.14
IUPAC Namediphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium
SMILESCOCOC(C(F)(F)F)(C(F)(F)F)C(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H25F6O3S/c1-23(2,24(25(27,28)29,26(30,31)32)34-18-33-3)35-19-14-16-22(17-15-19)36(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1
InChIKeyLAKVRWRRMKWHEV-UHFFFAOYSA-N
XLogP7.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium?
The IUPAC name of diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium (CID 140915935) is diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium is COCOC(C(F)(F)F)(C(F)(F)F)C(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium?
The InChIKey is LAKVRWRRMKWHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6O3S/c1-23(2,24(25(27,28)29,26(30,31)32)34-18-33-3)35-19-14-16-22(17-15-19)36(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1.
What are the key properties of diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium?
diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium has a molecular weight of 531.54 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium is sourced from PubChem (CID 140915935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).