1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium

C114H189F5O13S2 — CID 159307750

IUPAC1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)c1ccc(-c2ccc(O)cc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O2.C18H28O2.C18H15S.C16H18O.C13H24O2.C10H14O.C9H13F5O5S.12CH4/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-6-14(7-5-13)15-8-10-16(17)11-9-15;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;;;;;;;;;;;/h12-15H,5-11H2,1-4H3;10-15,17H,4-9H2,1-3H3;1-15H;4-12,17H,3H2,1-2H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);12*1H4/q;;+1;;;;;;;;;;;;;;;;/p-1
InChIKeyLCDCGJWBYGHRPX-UHFFFAOYSA-M
MW1926.88 g/mol
LogP35.46
Rot. Bonds26

About 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium

1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 159307750) has the molecular formula C114H189F5O13S2 and a molecular weight of 1926.88 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID159307750
Molecular FormulaC114H189F5O13S2
Molecular Weight1926.88 g/mol
Exact Mass1925.35
IUPAC Name1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)c1ccc(-c2ccc(O)cc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O2.C18H28O2.C18H15S.C16H18O.C13H24O2.C10H14O.C9H13F5O5S.12CH4/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-6-14(7-5-13)15-8-10-16(17)11-9-15;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;;;;;;;;;;;/h12-15H,5-11H2,1-4H3;10-15,17H,4-9H2,1-3H3;1-15H;4-12,17H,3H2,1-2H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);12*1H4/q;;+1;;;;;;;;;;;;;;;;/p-1
InChIKeyLCDCGJWBYGHRPX-UHFFFAOYSA-M
XLogP35.46
TPSA195.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001926.88
LogP ≤ 535.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Related Compounds

Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
CID 87387748
Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate
CID 87387792
Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
CID 87387830
Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 87388531
Bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87491175
[[4-[[4-[Acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-lambda4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate
CID 87491178
Bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate
CID 87525069
Bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate
CID 87582557
1-(5-Hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 91560775
[2-[[2-(Acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-(1,1,2,2,3,3,4,4-octafluoro-4-propoxybutyl)sulfonyloxy-phenyl-lambda4-sulfanyl]-6-(2-methyl-1-adamantyl)phenoxy]methyl acetate
CID 141259940
[4-(2,2-Difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-[4-[1-[2-[4-[[1-[2-[1-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]-1-[2-(3-hydroxy-1-adamantyl)ethoxy]ethoxy]ethyl]-5-hydroxy-2-adamantyl]oxy]-1-adamantyl]ethoxy]-1-[2-(6-hydroxy-1-tricyclo[5.3.1.04,9]undecanyl)ethoxy]ethyl]phenyl]-phenylsulfanium
CID 155174065
Butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 157120521

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 159307750) is 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)c1ccc(-c2ccc(O)cc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is LCDCGJWBYGHRPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O2.C18H28O2.C18H15S.C16H18O.C13H24O2.C10H14O.C9H13F5O5S.12CH4/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-6-14(7-5-13)15-8-10-16(17)11-9-15;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;;;;;;;;;;;/h12-15H,5-11H2,1-4H3;10-15,17H,4-9H2,1-3H3;1-15H;4-12,17H,3H2,1-2H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);12*1H4/q;;+1;;;;;;;;;;;;;;;;/p-1.
What are the key properties of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium?
1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1926.88 g/mol, XLogP of 35.46, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 159307750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).