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

C23H19F6O2S+ — CID 140915942

IUPACdiphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H19F6O2S/c1-16(21(30,22(24,25)26)23(27,28)29)31-17-12-14-20(15-13-17)32(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,30H,1H3/q+1
InChIKeyGYOJMAJGSHPAJN-UHFFFAOYSA-N
MW473.46 g/mol
LogP6.41
Rot. Bonds6

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

diphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium (PubChem CID 140915942) has the molecular formula C23H19F6O2S+ and a molecular weight of 473.46 g/mol. Its IUPAC name is diphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium
PubChem CID140915942
Molecular FormulaC23H19F6O2S+
Molecular Weight473.46 g/mol
Exact Mass473.10
IUPAC Namediphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H19F6O2S/c1-16(21(30,22(24,25)26)23(27,28)29)31-17-12-14-20(15-13-17)32(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,30H,1H3/q+1
InChIKeyGYOJMAJGSHPAJN-UHFFFAOYSA-N
XLogP6.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 56.41
H-Bond Donors ≤ 51
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 diphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium?
The IUPAC name of diphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium (CID 140915942) is diphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium is CC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of diphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium?
The InChIKey is GYOJMAJGSHPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6O2S/c1-16(21(30,22(24,25)26)23(27,28)29)31-17-12-14-20(15-13-17)32(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,30H,1H3/q+1.
What are the key properties of diphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium?
diphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium has a molecular weight of 473.46 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium is sourced from PubChem (CID 140915942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).