2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium

C79H92F4O16S3 — CID 158145334

IUPAC2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=Cc1ccc(OC(C)=O)cc1.C=Cc1ccc(OS(=O)(=O)C(F)(F)CC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H26O2.C12H14O4.C11H10F4O6S2.C11H18O2.C10H10O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-2-8-3-5-9(6-4-8)21-23(19,20)11(14,15)7-10(12,13)22(16,17)18;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-3-9-4-6-10(7-5-9)12-8(2)11/h1-15H;12-14H,1,5-10H2,2-4H3;6-10H,1,3-4H2,2H3;2-6H,1,7H2,(H,16,17,18);2,4-8H2,1,3H3;3-7H,1H2,2H3/q+1;;;;;/p-1
InChIKeyFULHSVKRLOTQFB-UHFFFAOYSA-M
MW1469.78 g/mol
LogP17.18
Rot. Bonds20

About 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium

2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium (PubChem CID 158145334) has the molecular formula C79H92F4O16S3 and a molecular weight of 1469.78 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium
PubChem CID158145334
Molecular FormulaC79H92F4O16S3
Molecular Weight1469.78 g/mol
Exact Mass1468.55
IUPAC Name2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=Cc1ccc(OC(C)=O)cc1.C=Cc1ccc(OS(=O)(=O)C(F)(F)CC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H26O2.C12H14O4.C11H10F4O6S2.C11H18O2.C10H10O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-2-8-3-5-9(6-4-8)21-23(19,20)11(14,15)7-10(12,13)22(16,17)18;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-3-9-4-6-10(7-5-9)12-8(2)11/h1-15H;12-14H,1,5-10H2,2-4H3;6-10H,1,3-4H2,2H3;2-6H,1,7H2,(H,16,17,18);2,4-8H2,1,3H3;3-7H,1H2,2H3/q+1;;;;;/p-1
InChIKeyFULHSVKRLOTQFB-UHFFFAOYSA-M
XLogP17.18
TPSA232.07 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.78
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-Adamantyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-(4-thianthren-5-ium-5-ylphenoxy)ethanol
CID 157058529
Bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 157064491
1-Butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157133065
Bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium
CID 157135855
2-(2,2-Dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-fluoro-1-methyl-2,3-dihydroinden-1-yl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157173905
Bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);3-ethyl-3-methyloxolan-2-one;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157183376
2-[2-(Adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate;2-[(5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
CID 157186763
Tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate
CID 157195379
Tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate
CID 157265636
(4-Tert-butylphenyl)-diphenylsulfanium;tris(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;tris(4-methylphenyl)sulfanium
CID 157268009
3-Butan-2-yloxolan-2-one;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium
CID 157281145
1,1-Difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium)
CID 157294201

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium (CID 158145334) is 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium is C=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=Cc1ccc(OC(C)=O)cc1.C=Cc1ccc(OS(=O)(=O)C(F)(F)CC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
The InChIKey is FULHSVKRLOTQFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C17H26O2.C12H14O4.C11H10F4O6S2.C11H18O2.C10H10O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-2-8-3-5-9(6-4-8)21-23(19,20)11(14,15)7-10(12,13)22(16,17)18;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-3-9-4-6-10(7-5-9)12-8(2)11/h1-15H;12-14H,1,5-10H2,2-4H3;6-10H,1,3-4H2,2H3;2-6H,1,7H2,(H,16,17,18);2,4-8H2,1,3H3;3-7H,1H2,2H3/q+1;;;;;/p-1.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium has a molecular weight of 1469.78 g/mol, XLogP of 17.18, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;3-(4-ethenylphenoxy)sulfonyl-1,1,3,3-tetrafluoropropane-1-sulfonate;(4-ethenylphenyl) acetate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium is sourced from PubChem (CID 158145334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).