[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium

C25H17F2O2S+ — CID 140821734

IUPAC[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C25H17F2O2S/c26-18-11-16-23(24(27)17-18)25(28)29-19-12-14-22(15-13-19)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H/q+1
InChIKeyNSBFRVCNBRVKEB-UHFFFAOYSA-N
MW419.47 g/mol
LogP6.28
Rot. Bonds5

About [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium

[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium (PubChem CID 140821734) has the molecular formula C25H17F2O2S+ and a molecular weight of 419.47 g/mol. Its IUPAC name is [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium
PubChem CID140821734
Molecular FormulaC25H17F2O2S+
Molecular Weight419.47 g/mol
Exact Mass419.09
IUPAC Name[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C25H17F2O2S/c26-18-11-16-23(24(27)17-18)25(28)29-19-12-14-22(15-13-19)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-17H/q+1
InChIKeyNSBFRVCNBRVKEB-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'}

Analyze [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
CID 10288374
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-(2-Fluorophenyl)sulfanyl-2-phenylchromen-4-one
CID 141456242
(Z)-methyl 2-(5,5-difluoro-4-((4-methoxyphenyl)thio)pent-3-en-1-yl)benzoate
CID 162623294
(R)-methyl 2-(5,5-difluoro-3-((4-methoxyphenyl)thio)pent-4-en-1-yl)benzoate
CID 162623339
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
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

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium (CID 140821734) is [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1F.
What is the InChIKey of [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium?
The InChIKey is NSBFRVCNBRVKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2O2S/c26-18-11-16-23(24(27)17-18)25(28)29-19-12-14-22(15-13-19)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-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium?
[4-(2,4-difluorobenzoyl)oxyphenyl]-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-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 140821734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).