[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium

C120H170O19S4 — CID 159260181

IUPAC[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3C4CC5CC3C1C(C5)C4C2.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCCOC(=O)CS(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.Oc1ccc([SH+]c2ccccc2)cc1.[SH2+]c1ccccc1
InChIInChI=1S/C21H34O4.C21H32O2.C12H10OS.C10H18O7S.C10H14O3S.2C10H14O.2C10H14.C6H6S/c1-6-19(2,3)18(23)24-13-17(22)25-20(4,5)21-10-14-7-15(11-21)9-16(8-14)12-21;1-5-20(2,3)19(22)23-21(4)12-9-14-13-6-11-7-16(14)18(21)17(8-11)15(13)10-12;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-4-10(2,3)9(12)17-6-5-16-8(11)7-18(13,14)15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10;7-6-4-2-1-3-5-6/h14-16H,6-13H2,1-5H3;11-18H,5-10H2,1-4H3;1-9,13H;4-7H2,1-3H3,(H,13,14,15);4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;1-5,7H
InChIKeyKWKFHMHADCNRDP-UHFFFAOYSA-N
MW2044.93 g/mol
LogP27.23
Rot. Bonds29

About [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium

[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium (PubChem CID 159260181) has the molecular formula C120H170O19S4 and a molecular weight of 2044.93 g/mol. Its IUPAC name is [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium.

Molecular Properties

Compound Name[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium
PubChem CID159260181
Molecular FormulaC120H170O19S4
Molecular Weight2044.93 g/mol
Exact Mass2043.12
IUPAC Name[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3C4CC5CC3C1C(C5)C4C2.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCCOC(=O)CS(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.Oc1ccc([SH+]c2ccccc2)cc1.[SH2+]c1ccccc1
InChIInChI=1S/C21H34O4.C21H32O2.C12H10OS.C10H18O7S.C10H14O3S.2C10H14O.2C10H14.C6H6S/c1-6-19(2,3)18(23)24-13-17(22)25-20(4,5)21-10-14-7-15(11-21)9-16(8-14)12-21;1-5-20(2,3)19(22)23-21(4)12-9-14-13-6-11-7-16(14)18(21)17(8-11)15(13)10-12;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-4-10(2,3)9(12)17-6-5-16-8(11)7-18(13,14)15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10;7-6-4-2-1-3-5-6/h14-16H,6-13H2,1-5H3;11-18H,5-10H2,1-4H3;1-9,13H;4-7H2,1-3H3,(H,13,14,15);4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;1-5,7H
InChIKeyKWKFHMHADCNRDP-UHFFFAOYSA-N
XLogP27.23
TPSA306.59 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002044.93
LogP ≤ 527.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium?
The IUPAC name of [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium (CID 159260181) is [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium.
What is the SMILES notation for [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium?
The canonical SMILES for [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium is CCC(C)(C)C(=O)OC1(C)C2CC3C4CC5CC3C1C(C5)C4C2.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCCOC(=O)CS(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.Oc1ccc([SH+]c2ccccc2)cc1.[SH2+]c1ccccc1.
What is the InChIKey of [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium?
The InChIKey is KWKFHMHADCNRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4.C21H32O2.C12H10OS.C10H18O7S.C10H14O3S.2C10H14O.2C10H14.C6H6S/c1-6-19(2,3)18(23)24-13-17(22)25-20(4,5)21-10-14-7-15(11-21)9-16(8-14)12-21;1-5-20(2,3)19(22)23-21(4)12-9-14-13-6-11-7-16(14)18(21)17(8-11)15(13)10-12;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-4-10(2,3)9(12)17-6-5-16-8(11)7-18(13,14)15;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10;7-6-4-2-1-3-5-6/h14-16H,6-13H2,1-5H3;11-18H,5-10H2,1-4H3;1-9,13H;4-7H2,1-3H3,(H,13,14,15);4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;1-5,7H.
What are the key properties of [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium?
[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium has a molecular weight of 2044.93 g/mol, XLogP of 27.23, 29 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;bis(butan-2-ylbenzene);4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;(4-hydroxyphenyl)-phenylsulfanium;(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;phenylsulfanium is sourced from PubChem (CID 159260181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).