2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium

C57H80O9S2 — CID 157244751

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCOC(=O)C(C)(C)CC.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H17S.C17H28O2.C13H20O5S.C8H16O2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-8(3,4)7(9)10-6-2/h2-15H,1H3;11-14H,5-10H2,1-4H3;9-11H,1-8H2,(H,15,16,17);5-6H2,1-4H3/q+1;;;/p-1
InChIKeyAVPXLMFLUATIQK-UHFFFAOYSA-M
MW973.39 g/mol
LogP12.55
Rot. Bonds13

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium

2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium (PubChem CID 157244751) has the molecular formula C57H80O9S2 and a molecular weight of 973.39 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium
PubChem CID157244751
Molecular FormulaC57H80O9S2
Molecular Weight973.39 g/mol
Exact Mass972.52
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCOC(=O)C(C)(C)CC.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H17S.C17H28O2.C13H20O5S.C8H16O2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-8(3,4)7(9)10-6-2/h2-15H,1H3;11-14H,5-10H2,1-4H3;9-11H,1-8H2,(H,15,16,17);5-6H2,1-4H3/q+1;;;/p-1
InChIKeyAVPXLMFLUATIQK-UHFFFAOYSA-M
XLogP12.55
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.39
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 162073805
2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 161186188
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-iodo-2-methylbutanoate;triphenylsulfanium
CID 159912445
2-(adamantane-1-carbonyloxy)ethanesulfonate;2-morpholin-4-ylethyl dodecanoate;triphenylsulfanium
CID 162195895
(2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 158483910
6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium
CID 161020215
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 159049689
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate
CID 159537302
4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 159911260
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium (CID 157244751) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCOC(=O)C(C)(C)CC.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is AVPXLMFLUATIQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C17H28O2.C13H20O5S.C8H16O2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-8(3,4)7(9)10-6-2/h2-15H,1H3;11-14H,5-10H2,1-4H3;9-11H,1-8H2,(H,15,16,17);5-6H2,1-4H3/q+1;;;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium?
2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 973.39 g/mol, XLogP of 12.55, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 157244751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).