4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C72H96F2O13S2 — CID 158180508

IUPAC4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCCCOC(=O)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O2.C18H15S.C16H22F2O6S.C10H16O4.C10H14O/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;1-3-12(2)13-6-8-14(9-7-13)23-10-4-5-11-24-15(19)16(17,18)25(20,21)22;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-8(2)9-4-6-10(11)7-5-9/h12-15H,5-11H2,1-4H3;1-15H;6-9,12H,3-5,10-11H2,1-2H3,(H,20,21,22);7H,4-6H2,1-3H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyFYNISXSRMHAWQH-UHFFFAOYSA-M
MW1271.68 g/mol
LogP16.58
Rot. Bonds22

About 4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium

4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158180508) has the molecular formula C72H96F2O13S2 and a molecular weight of 1271.68 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID158180508
Molecular FormulaC72H96F2O13S2
Molecular Weight1271.68 g/mol
Exact Mass1270.63
IUPAC Name4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCCCOC(=O)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H30O2.C18H15S.C16H22F2O6S.C10H16O4.C10H14O/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;1-3-12(2)13-6-8-14(9-7-13)23-10-4-5-11-24-15(19)16(17,18)25(20,21)22;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-8(2)9-4-6-10(11)7-5-9/h12-15H,5-11H2,1-4H3;1-15H;6-9,12H,3-5,10-11H2,1-2H3,(H,20,21,22);7H,4-6H2,1-3H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyFYNISXSRMHAWQH-UHFFFAOYSA-M
XLogP16.58
TPSA191.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.68
LogP ≤ 516.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[4-[2-[2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethoxy]-2-oxoethoxy]phenyl]-5-(4-hydroxyphenyl)phenyl]phenyl] 3,3-dimethylbutanoate
CID 57954160
2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethyl 2-[4-[3,5-bis(4-hydroxyphenyl)phenyl]phenoxy]acetate
CID 57954179
5-(4-Methoxy-3-(2-(2-((2-methyladamantan-2-yl)oxy)-2-oxoethoxy)-2-oxoethyl)phenyl)-dibenzothiophenium 1,1,2,2-tetrafluoro-4-((3-hydroxyadamantane-1-carbonyl)oxy)butane-1-sulfonate
CID 131748187
[3,3,4,4-Tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate
CID 140723041
4-[6-[5-[3,5-Dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 147209999
4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium
CID 157078200
2-(2,2-Dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157096365
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
CID 157097901
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
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
[1-[2-(1-Adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157155154
2-(4-Butan-2-ylphenyl)propan-2-ol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157283285

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158180508) is 4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCCCOC(=O)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is FYNISXSRMHAWQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O2.C18H15S.C16H22F2O6S.C10H16O4.C10H14O/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;1-3-12(2)13-6-8-14(9-7-13)23-10-4-5-11-24-15(19)16(17,18)25(20,21)22;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-8(2)9-4-6-10(11)7-5-9/h12-15H,5-11H2,1-4H3;1-15H;6-9,12H,3-5,10-11H2,1-2H3,(H,20,21,22);7H,4-6H2,1-3H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1271.68 g/mol, XLogP of 16.58, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-[4-(4-butan-2-ylphenoxy)butoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158180508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).