4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate

C64H82O10S2 — CID 158892506

IUPAC4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC(C)(C)CC.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1cccc(C(C)=O)c1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H17OS.C12H22O4.C12H16O.C10H14O3S.C10H14O/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-6-9(3)11(14)15-8-10(13)16-12(4,5)7-2;1-4-9(2)11-6-5-7-12(8-11)10(3)13;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;9H,6-8H2,1-5H3;5-9H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);4-8,11H,3H2,1-2H3/q+1;;;;/p-1
InChIKeyJEKLLCVTVVRDQE-UHFFFAOYSA-M
MW1075.48 g/mol
LogP15.99
Rot. Bonds17

About 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate

4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate (PubChem CID 158892506) has the molecular formula C64H82O10S2 and a molecular weight of 1075.48 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate
PubChem CID158892506
Molecular FormulaC64H82O10S2
Molecular Weight1075.48 g/mol
Exact Mass1074.53
IUPAC Name4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC(C)(C)CC.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1cccc(C(C)=O)c1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H17OS.C12H22O4.C12H16O.C10H14O3S.C10H14O/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-6-9(3)11(14)15-8-10(13)16-12(4,5)7-2;1-4-9(2)11-6-5-7-12(8-11)10(3)13;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;9H,6-8H2,1-5H3;5-9H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);4-8,11H,3H2,1-2H3/q+1;;;;/p-1
InChIKeyJEKLLCVTVVRDQE-UHFFFAOYSA-M
XLogP15.99
TPSA167.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.48
LogP ≤ 515.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;methane;1-phenylethyl 2,2-dimethylbutanoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 158104046
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane
CID 160516608
4-(6-butan-2-ylnaphthalen-2-yl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethoxy]benzenesulfonate;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium;tris(4-fluorophenyl)sulfanium;tris(2-methylphenyl)sulfanium
CID 158198528
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;tris(4-butan-2-ylphenol);5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]adamantane;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol
CID 161093611
bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate;triphenylsulfanium
CID 157119134
4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one
CID 160796583
4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate
CID 159257111
bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate
CID 160886583
1-butan-2-yl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-[(4-butan-2-ylphenyl)-difluoromethyl]benzenesulfonate;5-(4-methoxyphenyl)dibenzothiophen-5-ium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 159535461
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
CID 157240387
4-[2-(4-butan-2-ylphenoxy)acetyl]benzenesulfonate;4-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;4-[(4-butan-2-ylphenyl)methoxy]-3-methoxybenzenesulfonate;tris(triphenylsulfanium)
CID 161066100

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate (CID 158892506) is 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate is CCC(C)C(=O)OCC(=O)OC(C)(C)CC.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1cccc(C(C)=O)c1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate?
The InChIKey is JEKLLCVTVVRDQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17OS.C12H22O4.C12H16O.C10H14O3S.C10H14O/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-6-9(3)11(14)15-8-10(13)16-12(4,5)7-2;1-4-9(2)11-6-5-7-12(8-11)10(3)13;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;9H,6-8H2,1-5H3;5-9H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);4-8,11H,3H2,1-2H3/q+1;;;;/p-1.
What are the key properties of 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate?
4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate has a molecular weight of 1075.48 g/mol, XLogP of 15.99, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;1-(3-butan-2-ylphenyl)ethanone;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 158892506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).