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

C143H219F5O16S4 — CID 158189214

IUPAC1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.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/C30H39S.C18H30O2.C18H28O2.C18H15S.C16H18O.C12H16O5S.C10H14O.C9H13F5O5S.12CH4/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-5-17(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;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;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;;;;;;;;;;;;/h10-21H,1-9H3;12-15H,5-11H2,1-4H3;10-15,17H,4-9H2,1-3H3;1-15H;4-12,17H,3H2,1-2H3;5-8H,4H2,1-3H3,(H,14,15,16);4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);12*1H4/q+1;;;+1;;;;;;;;;;;;;;;;/p-2
InChIKeyFZNNKRUGZHABQH-UHFFFAOYSA-L
MW2417.57 g/mol
LogP42.38
Rot. Bonds30

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

1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (PubChem CID 158189214) has the molecular formula C143H219F5O16S4 and a molecular weight of 2417.57 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
PubChem CID158189214
Molecular FormulaC143H219F5O16S4
Molecular Weight2417.57 g/mol
Exact Mass2415.51
IUPAC Name1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.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/C30H39S.C18H30O2.C18H28O2.C18H15S.C16H18O.C12H16O5S.C10H14O.C9H13F5O5S.12CH4/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-5-17(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;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;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;;;;;;;;;;;;/h10-21H,1-9H3;12-15H,5-11H2,1-4H3;10-15,17H,4-9H2,1-3H3;1-15H;4-12,17H,3H2,1-2H3;5-8H,4H2,1-3H3,(H,14,15,16);4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);12*1H4/q+1;;;+1;;;;;;;;;;;;;;;;/p-2
InChIKeyFZNNKRUGZHABQH-UHFFFAOYSA-L
XLogP42.38
TPSA252.22 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002417.57
LogP ≤ 542.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
[[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
[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
[4-[1-(2-Cyclohexylethoxy)-1-[2-[3-[2,2-dibutoxy-2-[4-[[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfonio]phenyl]ethyl]cyclohexyl]ethoxy]ethyl]phenyl]-[4-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)phenyl]-phenylsulfanium
CID 155174066
2-[4-[[4-[1,1-Bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate
CID 157105077
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
tetrakis(4-butan-2-ylphenol);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;tris(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate);1-(4-methoxyphenyl)ethyl 2,2-dimethylbutanoate;tris((4-methylphenyl)-diphenylsulfanium);(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 157120580
1-(1-Benzhydryloxy-2-methyl-2-phenylpropoxy)-4-butan-2-ylbenzene;bis(4-butan-2-ylphenol);1-[[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]methyl]adamantane;5-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]naphthalene-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;5-(4-cyclohexylphenyl)dibenzothiophen-5-ium;triphenylsulfanium
CID 157128372
1-Butan-2-yl-4-cyclohexyloxybenzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(3-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 157139437

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;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (CID 158189214) is 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.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;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is FZNNKRUGZHABQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H39S.C18H30O2.C18H28O2.C18H15S.C16H18O.C12H16O5S.C10H14O.C9H13F5O5S.12CH4/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-5-17(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;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;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;;;;;;;;;;;;/h10-21H,1-9H3;12-15H,5-11H2,1-4H3;10-15,17H,4-9H2,1-3H3;1-15H;4-12,17H,3H2,1-2H3;5-8H,4H2,1-3H3,(H,14,15,16);4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);12*1H4/q+1;;;+1;;;;;;;;;;;;;;;;/p-2.
What are the key properties of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;4-butan-2-ylphenol;4-(4-butan-2-ylphenyl)phenol;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 2417.57 g/mol, XLogP of 42.38, 30 rotatable bonds, 2 hydrogen bond donors, and 16 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;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 158189214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).