bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium

C124H176F10O19S5 — CID 158350067

IUPACbis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)C(=O)OC(CC)c1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C18H15S.C15H18F4O6S.2C14H20O2.C13H14F6O6S2.2C10H14O.12CH4/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-11(3)14(15)16-13(5-2)12-9-7-6-8-10-12;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h1-14H;1-15H;4-7H2,1-3H3,(H,21,22,23);6-11H,5H2,1-4H3;6-11,13H,4-5H2,1-3H3;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3;12*1H4/q;+1;;;;;;;;;;;;;;;;;;/p-1
InChIKeyGSEWKBIOEUMWGO-UHFFFAOYSA-M
MW2321.07 g/mol
LogP36.34
Rot. Bonds35

About bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium

bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium (PubChem CID 158350067) has the molecular formula C124H176F10O19S5 and a molecular weight of 2321.07 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium
PubChem CID158350067
Molecular FormulaC124H176F10O19S5
Molecular Weight2321.07 g/mol
Exact Mass2319.12
IUPAC Namebis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)C(=O)OC(CC)c1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C18H15S.C15H18F4O6S.2C14H20O2.C13H14F6O6S2.2C10H14O.12CH4/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-11(3)14(15)16-13(5-2)12-9-7-6-8-10-12;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h1-14H;1-15H;4-7H2,1-3H3,(H,21,22,23);6-11H,5H2,1-4H3;6-11,13H,4-5H2,1-3H3;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3;12*1H4/q;+1;;;;;;;;;;;;;;;;;;/p-1
InChIKeyGSEWKBIOEUMWGO-UHFFFAOYSA-M
XLogP36.34
TPSA306.59 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002321.07
LogP ≤ 536.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium?
The IUPAC name of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium (CID 158350067) is bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium.
What is the SMILES notation for bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium?
The canonical SMILES for bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)C(=O)OC(CC)c1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium?
The InChIKey is GSEWKBIOEUMWGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14OS.C18H15S.C15H18F4O6S.2C14H20O2.C13H14F6O6S2.2C10H14O.12CH4/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-11(3)14(15)16-13(5-2)12-9-7-6-8-10-12;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h1-14H;1-15H;4-7H2,1-3H3,(H,21,22,23);6-11H,5H2,1-4H3;6-11,13H,4-5H2,1-3H3;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3;12*1H4/q;+1;;;;;;;;;;;;;;;;;;/p-1.
What are the key properties of bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium?
bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium has a molecular weight of 2321.07 g/mol, XLogP of 36.34, 35 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylethyl 2,2-dimethylbutanoate;1-phenylpropyl 2-methylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158350067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).