[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium

C76H52F7O6S3+3 — CID 159749313

IUPAC[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(F)cc(F)c1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C(F)(F)F)cc1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C26H18F3O2S.2C25H17F2O2S/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;26-18-11-16-23(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;26-19-15-18(16-20(27)17-19)25(28)29-21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18H;2*1-17H/q3*+1
InChIKeyNDLJVMABFYKJTH-UHFFFAOYSA-N
MW1290.43 g/mol
LogP19.58
Rot. Bonds15

About [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium

[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium (PubChem CID 159749313) has the molecular formula C76H52F7O6S3+3 and a molecular weight of 1290.43 g/mol. Its IUPAC name is [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium.

Molecular Properties

Compound Name[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium
PubChem CID159749313
Molecular FormulaC76H52F7O6S3+3
Molecular Weight1290.43 g/mol
Exact Mass1289.28
IUPAC Name[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(F)cc(F)c1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C(F)(F)F)cc1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C26H18F3O2S.2C25H17F2O2S/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;26-18-11-16-23(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;26-19-15-18(16-20(27)17-19)25(28)29-21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18H;2*1-17H/q3*+1
InChIKeyNDLJVMABFYKJTH-UHFFFAOYSA-N
XLogP19.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.43
LogP ≤ 519.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium with MolForge

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Related Compounds

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-{[4-(Tert-butyl)benzoyl]oxy}phenyl)sulfanyl]phenyl 4-(tert-butyl)benzenecarboxylate
CID 4293205
4-{[1,1,1,3,3,3-Hexafluoro-2-(methoxycarbonyl)propan-2-yl]sulfanyl}-3-methylphenyl benzoate
CID 1972348
1,2-Benzenediol, O-phenylthioacetyl-O'-(4-trifluoromethylbenzoyl)-
CID 91711935
[4-(4-Methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
CID 22081625
2,2,3,3,4,4,4-Heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23034940
(9-Oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 23054155
(9-Oxoxanthen-2-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23054177
4-Tert-butoxyphenyldiphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149382
(4-Methacryloyloxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149408

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium?
The IUPAC name of [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium (CID 159749313) is [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium.
What is the SMILES notation for [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium?
The canonical SMILES for [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(F)cc(F)c1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C(F)(F)F)cc1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1F.
What is the InChIKey of [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium?
The InChIKey is NDLJVMABFYKJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3O2S.2C25H17F2O2S/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;26-18-11-16-23(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;26-19-15-18(16-20(27)17-19)25(28)29-21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-18H;2*1-17H/q3*+1.
What are the key properties of [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium?
[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium has a molecular weight of 1290.43 g/mol, XLogP of 19.58, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium is sourced from PubChem (CID 159749313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).