[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium

C25H14F5O2S+ — CID 140821721

IUPAC[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H14F5O2S/c26-20-19(21(27)23(29)24(30)22(20)28)25(31)32-15-11-13-18(14-12-15)33(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1
InChIKeyUBWOWRYTMMFHHB-UHFFFAOYSA-N
MW473.44 g/mol
LogP6.70
Rot. Bonds5

About [4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium

[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium (PubChem CID 140821721) has the molecular formula C25H14F5O2S+ and a molecular weight of 473.44 g/mol. Its IUPAC name is [4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium
PubChem CID140821721
Molecular FormulaC25H14F5O2S+
Molecular Weight473.44 g/mol
Exact Mass473.06
IUPAC Name[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H14F5O2S/c26-20-19(21(27)23(29)24(30)22(20)28)25(31)32-15-11-13-18(14-12-15)33(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1
InChIKeyUBWOWRYTMMFHHB-UHFFFAOYSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 56.70
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

4-[(4-Hydroxyphenyl)sulfanyl]phenyl 2-methylbenzoate
CID 849264
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
4-[(4-{[4-(Tert-butyl)benzoyl]oxy}phenyl)sulfanyl]phenyl 4-(tert-butyl)benzenecarboxylate
CID 4293205
(2-Diphenylphosphanylphenyl) 4-fluorobenzoate
CID 44514826
2-(4-Fluorophenyl)-3-phenylsulfanylchromen-4-one
CID 154714261

Frequently Asked Questions

What is the IUPAC name of [4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium (CID 140821721) is [4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium?
The InChIKey is UBWOWRYTMMFHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F5O2S/c26-20-19(21(27)23(29)24(30)22(20)28)25(31)32-15-11-13-18(14-12-15)33(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1.
What are the key properties of [4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium?
[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium has a molecular weight of 473.44 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 140821721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).