diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium

C25H15F4O2S+ — CID 171721890

IUPACdiphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
SMILESO=C(Oc1cc(F)c(F)c(F)c1F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H15F4O2S/c26-20-15-21(23(28)24(29)22(20)27)31-25(30)16-11-13-19(14-12-16)32(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H/q+1
InChIKeyYOLFVJQACVRRJF-UHFFFAOYSA-N
MW455.45 g/mol
LogP6.56
Rot. Bonds5

About diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium

diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium (PubChem CID 171721890) has the molecular formula C25H15F4O2S+ and a molecular weight of 455.45 g/mol. Its IUPAC name is diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
PubChem CID171721890
Molecular FormulaC25H15F4O2S+
Molecular Weight455.45 g/mol
Exact Mass455.07
IUPAC Namediphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
SMILESO=C(Oc1cc(F)c(F)c(F)c1F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H15F4O2S/c26-20-15-21(23(28)24(29)22(20)27)31-25(30)16-11-13-19(14-12-16)32(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H/q+1
InChIKeyYOLFVJQACVRRJF-UHFFFAOYSA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 56.56
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 2740119
3-(4-Methylsulfanylphenyl)chromen-2-one
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3-(2-Fluorophenyl)sulfanyl-2-phenylchromen-4-one
CID 141456242
Benzoic acid 3-methyl-4-(1,3,3,3-tetrafluoro-2-methoxycarbonyl-propenylsulfanyl)-phenyl ester
CID 5292343
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721145
4-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721146
3-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721147
4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
[4-[4-[(Z)-3-phenylprop-2-enoyl]oxyphenyl]sulfanylphenyl] (Z)-3-phenylprop-2-enoate
CID 1715688
3-(4-Fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one
CID 11235451
4-(4-Fluorophenyl)-6-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)pyran-2-one
CID 11270052

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium?
The IUPAC name of diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium (CID 171721890) is diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium?
The canonical SMILES for diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium is O=C(Oc1cc(F)c(F)c(F)c1F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium?
The InChIKey is YOLFVJQACVRRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4O2S/c26-20-15-21(23(28)24(29)22(20)27)31-25(30)16-11-13-19(14-12-16)32(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H/q+1.
What are the key properties of diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium?
diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium has a molecular weight of 455.45 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium is sourced from PubChem (CID 171721890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).