[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium

C25H14F5O2S+ — CID 171721711

IUPAC[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H14F5O2S/c26-19-20(27)22(29)24(23(30)21(19)28)32-25(31)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
InChIKeyWWBNIWGYGDOBRF-UHFFFAOYSA-N
MW473.44 g/mol
LogP6.70
Rot. Bonds5

About [4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium

[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium (PubChem CID 171721711) has the molecular formula C25H14F5O2S+ and a molecular weight of 473.44 g/mol. Its IUPAC name is [4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
PubChem CID171721711
Molecular FormulaC25H14F5O2S+
Molecular Weight473.44 g/mol
Exact Mass473.06
IUPAC Name[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H14F5O2S/c26-19-20(27)22(29)24(23(30)21(19)28)32-25(31)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
InChIKeyWWBNIWGYGDOBRF-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

3-(4-Methylsulfanylphenyl)chromen-2-one
CID 86573040
3-(2-Fluorophenyl)sulfanyl-2-phenylchromen-4-one
CID 141456242
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
6-(4-Ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one
CID 11316419
6-(4-Ethoxyphenyl)-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyran-2-one
CID 11373853
(2-Diphenylphosphanylphenyl) 4-fluorobenzoate
CID 44514826
2-(4-Fluorophenyl)-3-phenylsulfanylchromen-4-one
CID 154714261
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272

Frequently Asked Questions

What is the IUPAC name of [4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium?
The IUPAC name of [4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium (CID 171721711) is [4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium?
The InChIKey is WWBNIWGYGDOBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F5O2S/c26-19-20(27)22(29)24(23(30)21(19)28)32-25(31)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-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium?
[4-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-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-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 171721711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).