6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium)

C121H134F9O11S7+ — CID 160711615

IUPAC6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium)
SMILESCCC(F)(F)CC(F)(F)F.O=C(OCCCCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.O=S(=O)([O-])CCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.3C18H15S.C17H26F2O5S.C12H20O3S.C9H14F2O3S.C5H7F5/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-17(19,11-25(21,22)23)3-1-2-4-24-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16;13-16(14,15)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6;1-2-4(6,7)3-5(8,9)10/h2-3,6-9,12-20H,1,4-5,10-11H2;3*1-15H;12-14H,1-11H2,(H,21,22,23);9-11H,1-8H2,(H,13,14,15);6-8H,1-5H2,(H,12,13,14);2-3H2,1H3/q4*+1;;;;/p-3
InChIKeyRRXYRXMNFLXODR-UHFFFAOYSA-K
MW2159.84 g/mol
LogP31.35
Rot. Bonds29

About 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium)

6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium) (PubChem CID 160711615) has the molecular formula C121H134F9O11S7+ and a molecular weight of 2159.84 g/mol. Its IUPAC name is 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium).

Molecular Properties

Compound Name6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium)
PubChem CID160711615
Molecular FormulaC121H134F9O11S7+
Molecular Weight2159.84 g/mol
Exact Mass2157.78
IUPAC Name6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium)
SMILESCCC(F)(F)CC(F)(F)F.O=C(OCCCCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.O=S(=O)([O-])CCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.3C18H15S.C17H26F2O5S.C12H20O3S.C9H14F2O3S.C5H7F5/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-17(19,11-25(21,22)23)3-1-2-4-24-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16;13-16(14,15)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6;1-2-4(6,7)3-5(8,9)10/h2-3,6-9,12-20H,1,4-5,10-11H2;3*1-15H;12-14H,1-11H2,(H,21,22,23);9-11H,1-8H2,(H,13,14,15);6-8H,1-5H2,(H,12,13,14);2-3H2,1H3/q4*+1;;;;/p-3
InChIKeyRRXYRXMNFLXODR-UHFFFAOYSA-K
XLogP31.35
TPSA197.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002159.84
LogP ≤ 531.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium) with MolForge

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Related Compounds

[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
Triphenylsulfonium 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644255
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132
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
[5,5,6,6-Tetrafluoro-6-(triphenyl-lambda4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate
CID 87119661
(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

Frequently Asked Questions

What is the IUPAC name of 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium)?
The IUPAC name of 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium) (CID 160711615) is 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium).
What is the SMILES notation for 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium)?
The canonical SMILES for 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium) is CCC(F)(F)CC(F)(F)F.O=C(OCCCCC(F)(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.O=S(=O)([O-])CCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium)?
The InChIKey is RRXYRXMNFLXODR-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H25S.3C18H15S.C17H26F2O5S.C12H20O3S.C9H14F2O3S.C5H7F5/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-17(19,11-25(21,22)23)3-1-2-4-24-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16;13-16(14,15)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6;1-2-4(6,7)3-5(8,9)10/h2-3,6-9,12-20H,1,4-5,10-11H2;3*1-15H;12-14H,1-11H2,(H,21,22,23);9-11H,1-8H2,(H,13,14,15);6-8H,1-5H2,(H,12,13,14);2-3H2,1H3/q4*+1;;;;/p-3.
What are the key properties of 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium)?
6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium) has a molecular weight of 2159.84 g/mol, XLogP of 31.35, 29 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluoropentane;tris(triphenylsulfanium) is sourced from PubChem (CID 160711615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).