4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

C93H160F5O11S2+ — CID 160936826

IUPAC4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCC(F)(F)CS(=O)(=O)O.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O2.C18H15S.C14H26O2.C13H17F3O.C10H18F2O5S.C10H14O.10CH4/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-9(2,3)8(13)17-6-5-10(11,12)7-18(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;/h12-15H,5-11H2,1-4H3;1-15H;11H,6-10H2,1-5H3;5-9,17H,4H2,1-3H3;4-7H2,1-3H3,(H,14,15,16);4-8,11H,3H2,1-2H3;10*1H4/q;+1;;;;;;;;;;;;;;
InChIKeySTZGJAVXMFNOEA-UHFFFAOYSA-N
MW1613.42 g/mol
LogP28.40
Rot. Bonds23

About 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 160936826) has the molecular formula C93H160F5O11S2+ and a molecular weight of 1613.42 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID160936826
Molecular FormulaC93H160F5O11S2+
Molecular Weight1613.42 g/mol
Exact Mass1612.13
IUPAC Name4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCC(F)(F)CS(=O)(=O)O.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O2.C18H15S.C14H26O2.C13H17F3O.C10H18F2O5S.C10H14O.10CH4/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-9(2,3)8(13)17-6-5-10(11,12)7-18(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;/h12-15H,5-11H2,1-4H3;1-15H;11H,6-10H2,1-5H3;5-9,17H,4H2,1-3H3;4-7H2,1-3H3,(H,14,15,16);4-8,11H,3H2,1-2H3;10*1H4/q;+1;;;;;;;;;;;;;;
InChIKeySTZGJAVXMFNOEA-UHFFFAOYSA-N
XLogP28.40
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001613.42
LogP ≤ 528.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
CID 59360519
4-[4-[(2-Ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 87066017
[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
2-Adamantyloxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2-methylprop-2-enoate;4-butan-2-ylphenol;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;4-ethenylphenol;bis((2-methyl-2-adamantyl) 2-(thiolan-1-ium-1-yl)acetate)
CID 157705200
4-Butan-2-ylbenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(triphenylsulfanium)
CID 157759465
4-Butan-2-ylphenol;[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate
CID 157794855

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 160936826) is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCC(F)(F)CS(=O)(=O)O.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is STZGJAVXMFNOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.C18H15S.C14H26O2.C13H17F3O.C10H18F2O5S.C10H14O.10CH4/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-9(2,3)8(13)17-6-5-10(11,12)7-18(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;/h12-15H,5-11H2,1-4H3;1-15H;11H,6-10H2,1-5H3;5-9,17H,4H2,1-3H3;4-7H2,1-3H3,(H,14,15,16);4-8,11H,3H2,1-2H3;10*1H4/q;+1;;;;;;;;;;;;;;.
What are the key properties of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1613.42 g/mol, XLogP of 28.40, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 160936826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).