2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium

C63H69F2O8S3+ — CID 160522301

IUPAC2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
SMILESCCC12CCC(CC1=O)C2(C)C.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H15S.C15H20F2O7S.C11H18O/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;1-4-11-6-5-8(7-9(11)12)10(11,2)3/h2-15H,1H3;1-15H;9-11H,1-8H2,(H,20,21,22);8H,4-7H2,1-3H3/q2*+1;;/p-1
InChIKeyQUKYGPREPGHSBH-UHFFFAOYSA-M
MW1088.43 g/mol
LogP14.09
Rot. Bonds13

About 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium

2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium (PubChem CID 160522301) has the molecular formula C63H69F2O8S3+ and a molecular weight of 1088.43 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
PubChem CID160522301
Molecular FormulaC63H69F2O8S3+
Molecular Weight1088.43 g/mol
Exact Mass1087.41
IUPAC Name2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
SMILESCCC12CCC(CC1=O)C2(C)C.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H15S.C15H20F2O7S.C11H18O/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;1-4-11-6-5-8(7-9(11)12)10(11,2)3/h2-15H,1H3;1-15H;9-11H,1-8H2,(H,20,21,22);8H,4-7H2,1-3H3/q2*+1;;/p-1
InChIKeyQUKYGPREPGHSBH-UHFFFAOYSA-M
XLogP14.09
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.43
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium with MolForge

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Related Compounds

[1-(1-Adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate
CID 68178538
[1-(1-Adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 68178540
4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755
Tris(p-t-butylphenyl)sulfonium 4-(cyclohexylcarbonyloxy)-1,1,2-trifluorobutanesulfonate
CID 86673633
6-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87119659
(4-Tert-butylphenyl)-diphenylsulfanium;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 87123735
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoro-propane-1-sulfonate;(4-tert-butylphenyl)-diphenyl-sulfonium
CID 87123884
3-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87126245
2-[4-(10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
CID 87130345
2-(3-Cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87130994
2-[2-(Adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium
CID 87181019
2-(Adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87181020

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium (CID 160522301) is 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium is CCC12CCC(CC1=O)C2(C)C.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?
The InChIKey is QUKYGPREPGHSBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C18H15S.C15H20F2O7S.C11H18O/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;1-4-11-6-5-8(7-9(11)12)10(11,2)3/h2-15H,1H3;1-15H;9-11H,1-8H2,(H,20,21,22);8H,4-7H2,1-3H3/q2*+1;;/p-1.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?
2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium has a molecular weight of 1088.43 g/mol, XLogP of 14.09, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 160522301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).