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

C85H106F5IO15S4 — CID 159912445

IUPAC2-(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
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCC(C)(I)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H15S.C16H30O2.C13H18F2O5S.C10H16O4S.C9H12F3IO4/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;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-3-8(2,13)7(15)16-4-6(14)17-5-9(10,11)12/h2-15H,1H3;1-15H;5-13H2,1-4H3;8-10H,1-7H2,(H,17,18,19);7H,3-6H2,1-2H3,(H,12,13,14);3-5H2,1-2H3/q2*+1;;;;/p-2
InChIKeyNXIUHUWLAGNOQM-UHFFFAOYSA-L
MW1717.93 g/mol
LogP19.78
Rot. Bonds21

About 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

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 (PubChem CID 159912445) has the molecular formula C85H106F5IO15S4 and a molecular weight of 1717.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159912445
Molecular FormulaC85H106F5IO15S4
Molecular Weight1717.93 g/mol
Exact Mass1716.54
IUPAC Name2-(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
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCC(C)(I)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H15S.C16H30O2.C13H18F2O5S.C10H16O4S.C9H12F3IO4/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;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-3-8(2,13)7(15)16-4-6(14)17-5-9(10,11)12/h2-15H,1H3;1-15H;5-13H2,1-4H3;8-10H,1-7H2,(H,17,18,19);7H,3-6H2,1-2H3,(H,12,13,14);3-5H2,1-2H3/q2*+1;;;;/p-2
InChIKeyNXIUHUWLAGNOQM-UHFFFAOYSA-L
XLogP19.78
TPSA236.67 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.93
LogP ≤ 519.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
CID 159432994
2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium
CID 157244751
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 23114472
bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 159523688
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium
CID 159051016
2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 71623114
2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 158895343
bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 157333661
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium
CID 87901251
adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 157148557
[2-(2,2-dimethylbutanoyloxy)-2-adamantyl]methyl adamantane-1-carboxylate;[1-(2,2-dimethylbutanoyloxy)cyclohexyl]methyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl] 2,2-dimethylbutanoate
CID 158611626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCC(C)(I)C(=O)OCC(=O)OCC(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is NXIUHUWLAGNOQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H17S.C18H15S.C16H30O2.C13H18F2O5S.C10H16O4S.C9H12F3IO4/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;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-3-8(2,13)7(15)16-4-6(14)17-5-9(10,11)12/h2-15H,1H3;1-15H;5-13H2,1-4H3;8-10H,1-7H2,(H,17,18,19);7H,3-6H2,1-2H3,(H,12,13,14);3-5H2,1-2H3/q2*+1;;;;/p-2.
What are the key properties of 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?
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 has a molecular weight of 1717.93 g/mol, XLogP of 19.78, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159912445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).