4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

C54H66F6O9S3 — CID 158947108

IUPAC4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H14F6O6S2.C13H24O2.C10H14O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9/h1-15H;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1
InChIKeyJKYOHEXZLIIMNS-UHFFFAOYSA-M
MW1069.30 g/mol
LogP14.65
Rot. Bonds17

About 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158947108) has the molecular formula C54H66F6O9S3 and a molecular weight of 1069.30 g/mol. Its IUPAC name is 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID158947108
Molecular FormulaC54H66F6O9S3
Molecular Weight1069.30 g/mol
Exact Mass1068.38
IUPAC Name4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H14F6O6S2.C13H24O2.C10H14O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9/h1-15H;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1
InChIKeyJKYOHEXZLIIMNS-UHFFFAOYSA-M
XLogP14.65
TPSA147.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.30
LogP ≤ 514.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Launch Full Analysis

Related Compounds

1-Fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 161630217
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
CID 59360519
Lithium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonate
CID 59724397
1,1,2,2-Tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[4-[2,2,2-trifluoro-1,1-bis(4-hydroxyphenyl)ethyl]phenyl]phenyl]sulfonylethoxy]ethanesulfonic acid
CID 59724398
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123474972
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate;(2,2-difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate;4-[diphenyl(trifluoromethylsulfonyl)methyl]phenol
CID 157146303
2-[3-Butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
CID 157194131
bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium)
CID 157261977
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157275650
Bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[cyclohexyl(phenyl)methyl] 2,2-dimethylbutanoate;1-naphthalen-2-ylethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 157373597
Bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate
CID 157457918
4-Butan-2-ylphenol;2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;tris(4-methylphenyl)sulfanium
CID 157535862

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158947108) is 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is 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.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is JKYOHEXZLIIMNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C13H14F6O6S2.C13H24O2.C10H14O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9/h1-15H;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1069.30 g/mol, XLogP of 14.65, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158947108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).