diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium

C26H17F4O2S+ — CID 153046068

IUPACdiphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium
SMILESCc1c(F)c(F)c(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C26H17F4O2S/c1-16-22(27)24(29)21(25(30)23(16)28)26(31)32-17-12-14-20(15-13-17)33(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3/q+1
InChIKeyVGQAVOWPGBGMRS-UHFFFAOYSA-N
MW469.48 g/mol
LogP6.87
Rot. Bonds5

About diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium

diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium (PubChem CID 153046068) has the molecular formula C26H17F4O2S+ and a molecular weight of 469.48 g/mol. Its IUPAC name is diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium
PubChem CID153046068
Molecular FormulaC26H17F4O2S+
Molecular Weight469.48 g/mol
Exact Mass469.09
IUPAC Namediphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium
SMILESCc1c(F)c(F)c(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C26H17F4O2S/c1-16-22(27)24(29)21(25(30)23(16)28)26(31)32-17-12-14-20(15-13-17)33(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3/q+1
InChIKeyVGQAVOWPGBGMRS-UHFFFAOYSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 56.87
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Hydroxyphenyl)sulfanyl]phenyl 2-methylbenzoate
CID 849264
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
(Z)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoate
CID 162623334
5,5-Difluoro-5-((4-methoxyphenyl)sulfonyl)pentyl 4-methylbenzoate
CID 163297798
Phenyl 2-(benzoylthio)benzoate
CID 134328249
4-(Methylthio)phenyl 2-fluorobenzoate
CID 759217
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'-(2,3,4-trifluorobenzoyl)-
CID 91711887

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium?
The IUPAC name of diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium (CID 153046068) is diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium?
The canonical SMILES for diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium is Cc1c(F)c(F)c(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(F)c1F.
What is the InChIKey of diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium?
The InChIKey is VGQAVOWPGBGMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4O2S/c1-16-22(27)24(29)21(25(30)23(16)28)26(31)32-17-12-14-20(15-13-17)33(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3/q+1.
What are the key properties of diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium?
diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium has a molecular weight of 469.48 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)oxyphenyl]sulfanium is sourced from PubChem (CID 153046068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).