[4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium

C187H147F10O17S7+7 — CID 158177498

IUPAC[4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(F)cc1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H27O2S.C28H25O2S.C27H20F3O3S.C26H16F5O3S.C26H20FO3S.C26H21O2S.C25H18FO2S/c1-29(2,3)23-16-14-22(15-17-23)28(30)31-24-18-20-27(21-19-24)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-21(2)22-13-15-23(16-14-22)28(29)30-24-17-19-27(20-18-24)31(25-9-5-3-6-10-25)26-11-7-4-8-12-26;28-27(29,30)20-11-13-22(14-12-20)33-26(31)19-32-21-15-17-25(18-16-21)34(23-7-3-1-4-8-23)24-9-5-2-6-10-24;27-21-22(28)24(30)26(25(31)23(21)29)34-20(32)15-33-16-11-13-19(14-12-16)35(17-7-3-1-4-8-17)18-9-5-2-6-10-18;27-20-11-13-22(14-12-20)30-26(28)19-29-21-15-17-25(18-16-21)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-20-12-14-21(15-13-20)26(27)28-22-16-18-25(19-17-22)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24;26-20-13-11-19(12-14-20)25(27)28-21-15-17-24(18-16-21)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h4-21H,1-3H3;3-21H,1-2H3;1-18H,19H2;1-14H,15H2;1-18H,19H2;2-19H,1H3;1-18H/q7*+1
InChIKeyFYEFWKZMKRFMNF-UHFFFAOYSA-N
MW3080.66 g/mol
LogP46.03
Rot. Bonds42

About [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium

[4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium (PubChem CID 158177498) has the molecular formula C187H147F10O17S7+7 and a molecular weight of 3080.66 g/mol. Its IUPAC name is [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
PubChem CID158177498
Molecular FormulaC187H147F10O17S7+7
Molecular Weight3080.66 g/mol
Exact Mass3077.85
IUPAC Name[4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(F)cc1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H27O2S.C28H25O2S.C27H20F3O3S.C26H16F5O3S.C26H20FO3S.C26H21O2S.C25H18FO2S/c1-29(2,3)23-16-14-22(15-17-23)28(30)31-24-18-20-27(21-19-24)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-21(2)22-13-15-23(16-14-22)28(29)30-24-17-19-27(20-18-24)31(25-9-5-3-6-10-25)26-11-7-4-8-12-26;28-27(29,30)20-11-13-22(14-12-20)33-26(31)19-32-21-15-17-25(18-16-21)34(23-7-3-1-4-8-23)24-9-5-2-6-10-24;27-21-22(28)24(30)26(25(31)23(21)29)34-20(32)15-33-16-11-13-19(14-12-16)35(17-7-3-1-4-8-17)18-9-5-2-6-10-18;27-20-11-13-22(14-12-20)30-26(28)19-29-21-15-17-25(18-16-21)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-20-12-14-21(15-13-20)26(27)28-22-16-18-25(19-17-22)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24;26-20-13-11-19(12-14-20)25(27)28-21-15-17-24(18-16-21)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h4-21H,1-3H3;3-21H,1-2H3;1-18H,19H2;1-14H,15H2;1-18H,19H2;2-19H,1H3;1-18H/q7*+1
InChIKeyFYEFWKZMKRFMNF-UHFFFAOYSA-N
XLogP46.03
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003080.66
LogP ≤ 546.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate
CID 59908009
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
[4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium
CID 147276333
(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate
CID 87804804
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
CID 158568545
[4-(4-fluorobenzoyl)phenyl] 4-tert-butylbenzoate
CID 7931111
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
phenyl 4-tert-butylbenzoate
CID 733785
(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
CID 87756598
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate
CID 23828217

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium (CID 158177498) is [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium is CC(C)(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccc(F)cc1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is FYEFWKZMKRFMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27O2S.C28H25O2S.C27H20F3O3S.C26H16F5O3S.C26H20FO3S.C26H21O2S.C25H18FO2S/c1-29(2,3)23-16-14-22(15-17-23)28(30)31-24-18-20-27(21-19-24)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-21(2)22-13-15-23(16-14-22)28(29)30-24-17-19-27(20-18-24)31(25-9-5-3-6-10-25)26-11-7-4-8-12-26;28-27(29,30)20-11-13-22(14-12-20)33-26(31)19-32-21-15-17-25(18-16-21)34(23-7-3-1-4-8-23)24-9-5-2-6-10-24;27-21-22(28)24(30)26(25(31)23(21)29)34-20(32)15-33-16-11-13-19(14-12-16)35(17-7-3-1-4-8-17)18-9-5-2-6-10-18;27-20-11-13-22(14-12-20)30-26(28)19-29-21-15-17-25(18-16-21)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-20-12-14-21(15-13-20)26(27)28-22-16-18-25(19-17-22)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24;26-20-13-11-19(12-14-20)25(27)28-21-15-17-24(18-16-21)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h4-21H,1-3H3;3-21H,1-2H3;1-18H,19H2;1-14H,15H2;1-18H,19H2;2-19H,1H3;1-18H/q7*+1.
What are the key properties of [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium?
[4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 3080.66 g/mol, XLogP of 46.03, 42 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 158177498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).