2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium)

C128H135F6NO20S6 — CID 159977067

IUPAC2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium)
SMILESCCC(CC(=O)OCCC(F)(F)F)OC(=O)C(C)(C)CC.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3COC1C3O2.O=C(O)c1ccccc1[O-].O=C(OCC[N-]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.3C18H15S.C14H19F3NO4S.C14H23F3O4.C11H16O2.C9H12O7S.C7H6O3/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)23(20,21)18-1-2-22-12(19)13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-10(21-12(19)13(3,4)6-2)9-11(18)20-8-7-14(15,16)17;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;10-6(3-17(11,12)13)16-8-5-1-4-2-14-9(8)7(4)15-5;8-6-4-2-1-3-5(6)7(9)10/h2-15H,1H3;3*1-15H;9-11H,1-8H2;10H,5-9H2,1-4H3;7-9H,1-6H2,(H,12,13);4-5,7-9H,1-3H2,(H,11,12,13);1-4,8H,(H,9,10)/q4*+1;-1;;;;/p-3
InChIKeyOFHFWYHCIRFEQC-UHFFFAOYSA-K
MW2313.86 g/mol
LogP26.08
Rot. Bonds30

About 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium) (PubChem CID 159977067) has the molecular formula C128H135F6NO20S6 and a molecular weight of 2313.86 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium)
PubChem CID159977067
Molecular FormulaC128H135F6NO20S6
Molecular Weight2313.86 g/mol
Exact Mass2311.78
IUPAC Name2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium)
SMILESCCC(CC(=O)OCCC(F)(F)F)OC(=O)C(C)(C)CC.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3COC1C3O2.O=C(O)c1ccccc1[O-].O=C(OCC[N-]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.3C18H15S.C14H19F3NO4S.C14H23F3O4.C11H16O2.C9H12O7S.C7H6O3/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)23(20,21)18-1-2-22-12(19)13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-10(21-12(19)13(3,4)6-2)9-11(18)20-8-7-14(15,16)17;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;10-6(3-17(11,12)13)16-8-5-1-4-2-14-9(8)7(4)15-5;8-6-4-2-1-3-5(6)7(9)10/h2-15H,1H3;3*1-15H;9-11H,1-8H2;10H,5-9H2,1-4H3;7-9H,1-6H2,(H,12,13);4-5,7-9H,1-3H2,(H,11,12,13);1-4,8H,(H,9,10)/q4*+1;-1;;;;/p-3
InChIKeyOFHFWYHCIRFEQC-UHFFFAOYSA-K
XLogP26.08
TPSA329.59 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002313.86
LogP ≤ 526.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium) with MolForge

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Related Compounds

2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium
CID 157244751
tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 161080387
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)ethanesulfonate;2-carboxyphenolate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;bis(2-fluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate);1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-benzothiophen-1-ium;[4-fluoro-3-(trifluoromethyl)phenyl]-diphenylsulfanium;2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;(4-methylsulfonylphenyl)-diphenylsulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;phenyl-bis(3,4,5-trifluorophenyl)sulfanium;triphenylsulfanium
CID 163547822
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)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)
CID 159550523
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;triphenylsulfanium
CID 162148727
6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium
CID 161020215
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium
CID 161293370
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium) (CID 159977067) is 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium) is CCC(CC(=O)OCCC(F)(F)F)OC(=O)C(C)(C)CC.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3COC1C3O2.O=C(O)c1ccccc1[O-].O=C(OCC[N-]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium)?
The InChIKey is OFHFWYHCIRFEQC-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H17S.3C18H15S.C14H19F3NO4S.C14H23F3O4.C11H16O2.C9H12O7S.C7H6O3/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)23(20,21)18-1-2-22-12(19)13-6-9-3-10(7-13)5-11(4-9)8-13;1-5-10(21-12(19)13(3,4)6-2)9-11(18)20-8-7-14(15,16)17;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;10-6(3-17(11,12)13)16-8-5-1-4-2-14-9(8)7(4)15-5;8-6-4-2-1-3-5(6)7(9)10/h2-15H,1H3;3*1-15H;9-11H,1-8H2;10H,5-9H2,1-4H3;7-9H,1-6H2,(H,12,13);4-5,7-9H,1-3H2,(H,11,12,13);1-4,8H,(H,9,10)/q4*+1;-1;;;;/p-3.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium) has a molecular weight of 2313.86 g/mol, XLogP of 26.08, 30 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethyl-(trifluoromethylsulfonyl)azanide;adamantane-1-carboxylate;2-carboxyphenolate;2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;[1-oxo-1-(3,3,3-trifluoropropoxy)pentan-3-yl] 2,2-dimethylbutanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 159977067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).