tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium

C108H147F18N3O21S9 — CID 159692885

IUPACtris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium
SMILESCCOC(=O)C(C(C)C)[S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C.CCOC(=O)C(CC)[S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C.CCOC(=O)C([S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C25H35O2S.C24H33O2S.C23H31O2S.3C12H17F6NO5S2/c1-10-27-24(26)23(25(7,8)9)28(21-17(3)12-11-13-18(21)4)22-19(5)14-16(2)15-20(22)6;1-9-26-24(25)21(15(2)3)27(22-17(5)11-10-12-18(22)6)23-19(7)13-16(4)14-20(23)8;1-8-20(23(24)25-9-2)26(21-16(4)11-10-12-17(21)5)22-18(6)13-15(3)14-19(22)7;3*13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h11-15,23H,10H2,1-9H3;10-15,21H,9H2,1-8H3;10-14,20H,8-9H2,1-7H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyMWQGVTNNTWIAON-UHFFFAOYSA-K
MW2453.93 g/mol
LogP24.29
Rot. Bonds32

About tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium

tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium (PubChem CID 159692885) has the molecular formula C108H147F18N3O21S9 and a molecular weight of 2453.93 g/mol. Its IUPAC name is tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium.

Molecular Properties

Compound Nametris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium
PubChem CID159692885
Molecular FormulaC108H147F18N3O21S9
Molecular Weight2453.93 g/mol
Exact Mass2451.77
IUPAC Nametris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium
SMILESCCOC(=O)C(C(C)C)[S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C.CCOC(=O)C(CC)[S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C.CCOC(=O)C([S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C25H35O2S.C24H33O2S.C23H31O2S.3C12H17F6NO5S2/c1-10-27-24(26)23(25(7,8)9)28(21-17(3)12-11-13-18(21)4)22-19(5)14-16(2)15-20(22)6;1-9-26-24(25)21(15(2)3)27(22-17(5)11-10-12-18(22)6)23-19(7)13-16(4)14-20(23)8;1-8-20(23(24)25-9-2)26(21-16(4)11-10-12-17(21)5)22-18(6)13-15(3)14-19(22)7;3*13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h11-15,23H,10H2,1-9H3;10-15,21H,9H2,1-8H3;10-14,20H,8-9H2,1-7H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyMWQGVTNNTWIAON-UHFFFAOYSA-K
XLogP24.29
TPSA362.64 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002453.93
LogP ≤ 524.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium with MolForge

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate;2,4,6-tricyclohexylbenzenesulfinate;tris(triphenylsulfanium)
CID 157213011
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium
CID 157380994
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;N-(1-adamantylmethyl)-2,2-difluoropropanamide;1-adamantylmethyl 2,2-difluoropropanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-methylsulfonylazanide;hexakis(triphenylsulfanium)
CID 157891921
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)
CID 158189175
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;fluoromethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,2,2,2-tetrafluoroethyl 4-oxoadamantane-1-carboxylate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)
CID 158821432
2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)
CID 159378866
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium)
CID 159707145
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenyl]-diphenylsulfanium;bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium);2,4,6-tricyclohexylbenzenesulfonate
CID 160899317
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-lambda6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium)
CID 160908608
1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium)
CID 160943791
tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-bis(2,4,6-trimethylphenyl)sulfanium;(1-ethoxy-3-methyl-1-oxobutan-2-yl)-bis(2,4,6-trimethylphenyl)sulfanium;(1-ethoxy-1-oxobutan-2-yl)-bis(2,4,6-trimethylphenyl)sulfanium
CID 161420724
(4-tert-butylphenyl)-diphenylsulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;triphenylsulfanium
CID 161709323

Frequently Asked Questions

What is the IUPAC name of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium?
The IUPAC name of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium (CID 159692885) is tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium.
What is the SMILES notation for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium?
The canonical SMILES for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium is CCOC(=O)C(C(C)C)[S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C.CCOC(=O)C(CC)[S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C.CCOC(=O)C([S+](c1c(C)cccc1C)c1c(C)cc(C)cc1C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium?
The InChIKey is MWQGVTNNTWIAON-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H35O2S.C24H33O2S.C23H31O2S.3C12H17F6NO5S2/c1-10-27-24(26)23(25(7,8)9)28(21-17(3)12-11-13-18(21)4)22-19(5)14-16(2)15-20(22)6;1-9-26-24(25)21(15(2)3)27(22-17(5)11-10-12-18(22)6)23-19(7)13-16(4)14-20(23)8;1-8-20(23(24)25-9-2)26(21-16(4)11-10-12-17(21)5)22-18(6)13-15(3)14-19(22)7;3*13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h11-15,23H,10H2,1-9H3;10-15,21H,9H2,1-8H3;10-14,20H,8-9H2,1-7H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3.
What are the key properties of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium?
tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium has a molecular weight of 2453.93 g/mol, XLogP of 24.29, 32 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(2,6-dimethylphenyl)-(1-ethoxy-3,3-dimethyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium;(2,6-dimethylphenyl)-(1-ethoxy-1-oxobutan-2-yl)-(2,4,6-trimethylphenyl)sulfanium is sourced from PubChem (CID 159692885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).