[4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium

C25H17F2O2S+ — CID 171721629

IUPAC[4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc(F)c(F)c1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H17F2O2S/c26-23-16-13-19(17-24(23)27)29-25(28)18-11-14-22(15-12-18)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H/q+1
InChIKeyYICCOBGPXCQEPB-UHFFFAOYSA-N
MW419.47 g/mol
LogP6.28
Rot. Bonds5

About [4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium

[4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium (PubChem CID 171721629) has the molecular formula C25H17F2O2S+ and a molecular weight of 419.47 g/mol. Its IUPAC name is [4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium
PubChem CID171721629
Molecular FormulaC25H17F2O2S+
Molecular Weight419.47 g/mol
Exact Mass419.09
IUPAC Name[4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc(F)c(F)c1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H17F2O2S/c26-23-16-13-19(17-24(23)27)29-25(28)18-11-14-22(15-12-18)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H/q+1
InChIKeyYICCOBGPXCQEPB-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 56.28
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(3-Phenoxyphenyl)methylsulfanyl]benzoic acid
CID 91970423
4-[(4-Hydroxyphenyl)sulfanyl]phenyl 2-methylbenzoate
CID 849264
Phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2740119
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
4-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721146
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
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 [4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium?
The IUPAC name of [4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium (CID 171721629) is [4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium is O=C(Oc1ccc(F)c(F)c1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium?
The InChIKey is YICCOBGPXCQEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2O2S/c26-23-16-13-19(17-24(23)27)29-25(28)18-11-14-22(15-12-18)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H/q+1.
What are the key properties of [4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium?
[4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium has a molecular weight of 419.47 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenoxy)carbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 171721629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).