diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium

C26H18F3O2S+ — CID 140821728

IUPACdiphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H18F3O2S/c27-26(28,29)20-13-11-19(12-14-20)25(30)31-21-15-17-24(18-16-21)32(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18H/q+1
InChIKeyZNKRLPVLVRBZJL-UHFFFAOYSA-N
MW451.49 g/mol
LogP7.02
Rot. Bonds5

About diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium

diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium (PubChem CID 140821728) has the molecular formula C26H18F3O2S+ and a molecular weight of 451.49 g/mol. Its IUPAC name is diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium
PubChem CID140821728
Molecular FormulaC26H18F3O2S+
Molecular Weight451.49 g/mol
Exact Mass451.10
IUPAC Namediphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H18F3O2S/c27-26(28,29)20-13-11-19(12-14-20)25(30)31-21-15-17-24(18-16-21)32(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18H/q+1
InChIKeyZNKRLPVLVRBZJL-UHFFFAOYSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 57.02
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

4-[(4-Hydroxyphenyl)sulfanyl]phenyl 2-methylbenzoate
CID 849264
Phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2740119
S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate
CID 2744543
(Z)-methyl 2-(5,5-difluoro-4-((4-methoxyphenyl)thio)pent-3-en-1-yl)benzoate
CID 162623294
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
3-Phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 154714262
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium?
The IUPAC name of diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium (CID 140821728) is diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium?
The InChIKey is ZNKRLPVLVRBZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3O2S/c27-26(28,29)20-13-11-19(12-14-20)25(30)31-21-15-17-24(18-16-21)32(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18H/q+1.
What are the key properties of diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium?
diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium has a molecular weight of 451.49 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium is sourced from PubChem (CID 140821728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).