2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C92H126F2O20S2 — CID 159202412

IUPAC2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOc1ccc(C(O)c2ccc(OC)cc2OC)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C23H30O6.C18H13S.C17H28O2.C16H26O3.C10H16O4.C8H14F2O5S/c1-6-23(2,3)22(25)29-14-13-28-17-9-7-16(8-10-17)21(24)19-12-11-18(26-4)15-20(19)27-5;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h7-12,15,21,24H,6,13-14H2,1-5H3;1-13H;11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;7H,4-6H2,1-3H3;4-5H2,1-3H3,(H,12,13,14)/q;+1;;;;/p-1
InChIKeyKPLNQYGRTZNBJK-UHFFFAOYSA-M
MW1654.13 g/mol
LogP19.49
Rot. Bonds25

About 2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 159202412) has the molecular formula C92H126F2O20S2 and a molecular weight of 1654.13 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID159202412
Molecular FormulaC92H126F2O20S2
Molecular Weight1654.13 g/mol
Exact Mass1652.83
IUPAC Name2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOc1ccc(C(O)c2ccc(OC)cc2OC)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C23H30O6.C18H13S.C17H28O2.C16H26O3.C10H16O4.C8H14F2O5S/c1-6-23(2,3)22(25)29-14-13-28-17-9-7-16(8-10-17)21(24)19-12-11-18(26-4)15-20(19)27-5;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h7-12,15,21,24H,6,13-14H2,1-5H3;1-13H;11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;7H,4-6H2,1-3H3;4-5H2,1-3H3,(H,12,13,14)/q;+1;;;;/p-1
InChIKeyKPLNQYGRTZNBJK-UHFFFAOYSA-M
XLogP19.49
TPSA283.15 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001654.13
LogP ≤ 519.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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'}

Analyze 2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium with MolForge

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Related Compounds

5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712460
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712474
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
Butan-2-ylbenzene;bis(4-butan-2-ylphenol);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methoxyphenyl)ethyl 2,2-dimethylbutanoate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate
CID 157068801
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
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
Tris(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-methoxyphenyl)ethyl 2-methylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 157482216
4-Butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(4-methoxyphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol
CID 157773813
4-Butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3,5-tris(methoxymethyl)benzene;(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;(3-ethyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157855645
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;(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 158034855
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
2-[3-[3,5-Bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate
CID 158251568

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 159202412) is 2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOc1ccc(C(O)c2ccc(OC)cc2OC)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is KPLNQYGRTZNBJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30O6.C18H13S.C17H28O2.C16H26O3.C10H16O4.C8H14F2O5S/c1-6-23(2,3)22(25)29-14-13-28-17-9-7-16(8-10-17)21(24)19-12-11-18(26-4)15-20(19)27-5;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h7-12,15,21,24H,6,13-14H2,1-5H3;1-13H;11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;7H,4-6H2,1-3H3;4-5H2,1-3H3,(H,12,13,14)/q;+1;;;;/p-1.
What are the key properties of 2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1654.13 g/mol, XLogP of 19.49, 25 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethoxyphenyl)-hydroxymethyl]phenoxy]ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 159202412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).