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

C25H15F4O2S+ — CID 171721648

IUPACdiphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
SMILESO=C(Oc1cc(F)c(F)c(F)c1F)c1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H15F4O2S/c26-20-15-21(23(28)24(29)22(20)27)31-25(30)16-8-7-13-19(14-16)32(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15H/q+1
InChIKeyILYUECWWKNLRLK-UHFFFAOYSA-N
MW455.45 g/mol
LogP6.56
Rot. Bonds5

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

diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium (PubChem CID 171721648) has the molecular formula C25H15F4O2S+ and a molecular weight of 455.45 g/mol. Its IUPAC name is diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
PubChem CID171721648
Molecular FormulaC25H15F4O2S+
Molecular Weight455.45 g/mol
Exact Mass455.07
IUPAC Namediphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
SMILESO=C(Oc1cc(F)c(F)c(F)c1F)c1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H15F4O2S/c26-20-15-21(23(28)24(29)22(20)27)31-25(30)16-8-7-13-19(14-16)32(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15H/q+1
InChIKeyILYUECWWKNLRLK-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

[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium
CID 171721777
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium
CID 171589936
[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017864
(2,3,4,5-tetrafluorophenyl) 2-oxopropanoate
CID 143785419
(4-amino-2,3-difluorophenyl) benzoate
CID 165356744
diphenyl-(3,4,5-trifluorophenyl)sulfanium
CID 164747298
[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
CID 169051330
(4-bromo-2-fluorophenyl) 3-phenoxybenzoate
CID 7924595

Frequently Asked Questions

What is the IUPAC name of diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium?
The IUPAC name of diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium (CID 171721648) is diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium.
What is the SMILES notation for diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium?
The canonical SMILES for diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium is O=C(Oc1cc(F)c(F)c(F)c1F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium?
The InChIKey is ILYUECWWKNLRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4O2S/c26-20-15-21(23(28)24(29)22(20)27)31-25(30)16-8-7-13-19(14-16)32(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15H/q+1.
What are the key properties of diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium?
diphenyl-[3-(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-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium is sourced from PubChem (CID 171721648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).