3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium

C93H112F14N2O25S8 — CID 158304428

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium
SMILESCCOC(=O)C(CC)(CC)[S+](c1ccc(C)cc1)c1ccc(C)cc1.COc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC2CC3CCC2C3)cc1.Cc1ccccc1[S+](c1ccccc1C)C(C)(C)C(=O)OC1CCCCC1.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C24H29O4S.C24H31O2S.C22H29O2S.C12H17F6NO5S2.C9H8F2O8S.C2F6NO4S2/c1-16(24(25)28-23-15-17-4-5-18(23)14-17)29(21-10-6-19(26-2)7-11-21)22-12-8-20(27-3)9-13-22;1-18-12-8-10-16-21(18)27(22-17-11-9-13-19(22)2)24(3,4)23(25)26-20-14-6-5-7-15-20;1-6-22(7-2,21(23)24-8-3)25(19-13-9-17(4)10-14-19)20-15-11-18(5)12-16-20;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;10-9(11,20(14,15)16)8(13)19-5-3-1-2-4(17-3)6(5)18-7(2)12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-13,16-18,23H,4-5,14-15H2,1-3H3;8-13,16-17,20H,5-7,14-15H2,1-4H3;9-16H,6-8H2,1-5H3;8-9H,1-7H2,(H,22,23,24);2-6H,1H2,(H,14,15,16);/q3*+1;;;-1/p-2
InChIKeyGMXCDUOJLQNNTK-UHFFFAOYSA-L
MW2180.42 g/mol
LogP18.32
Rot. Bonds29

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium (PubChem CID 158304428) has the molecular formula C93H112F14N2O25S8 and a molecular weight of 2180.42 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium
PubChem CID158304428
Molecular FormulaC93H112F14N2O25S8
Molecular Weight2180.42 g/mol
Exact Mass2178.51
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium
SMILESCCOC(=O)C(CC)(CC)[S+](c1ccc(C)cc1)c1ccc(C)cc1.COc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC2CC3CCC2C3)cc1.Cc1ccccc1[S+](c1ccccc1C)C(C)(C)C(=O)OC1CCCCC1.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C24H29O4S.C24H31O2S.C22H29O2S.C12H17F6NO5S2.C9H8F2O8S.C2F6NO4S2/c1-16(24(25)28-23-15-17-4-5-18(23)14-17)29(21-10-6-19(26-2)7-11-21)22-12-8-20(27-3)9-13-22;1-18-12-8-10-16-21(18)27(22-17-11-9-13-19(22)2)24(3,4)23(25)26-20-14-6-5-7-15-20;1-6-22(7-2,21(23)24-8-3)25(19-13-9-17(4)10-14-19)20-15-11-18(5)12-16-20;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;10-9(11,20(14,15)16)8(13)19-5-3-1-2-4(17-3)6(5)18-7(2)12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-13,16-18,23H,4-5,14-15H2,1-3H3;8-13,16-17,20H,5-7,14-15H2,1-4H3;9-16H,6-8H2,1-5H3;8-9H,1-7H2,(H,22,23,24);2-6H,1H2,(H,14,15,16);/q3*+1;;;-1/p-2
InChIKeyGMXCDUOJLQNNTK-UHFFFAOYSA-L
XLogP18.32
TPSA393.35 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002180.42
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium with MolForge

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-methoxyphenyl)-[1-(1-methylcyclopentyl)oxy-1-oxopropan-2-yl]sulfanium;bis(trifluoromethylsulfonyl)azanide;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;[1-(1-ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]-bis(2-methylphenyl)sulfanium;3-[(2-methyl-2-adamantyl)oxycarbonyl]pentan-3-yl-bis(4-propan-2-ylphenyl)sulfanium
CID 157348309
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate
CID 158553638
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 160879594
bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(2,4-dimethylphenyl)-(1-ethoxy-1-oxopropan-2-yl)sulfanium;(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)-bis(4-methoxyphenyl)sulfanium;1-(1,1-difluoroethylsulfonyl)piperidine;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;(1-ethoxy-1-oxopropan-2-yl)-bis(4-methoxyphenyl)sulfanium;prop-2-enyl 3,3-dimethyl-2-thianthren-5-ium-5-ylbutanoate
CID 161654334

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium (CID 158304428) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium is CCOC(=O)C(CC)(CC)[S+](c1ccc(C)cc1)c1ccc(C)cc1.COc1ccc([S+](c2ccc(OC)cc2)C(C)C(=O)OC2CC3CCC2C3)cc1.Cc1ccccc1[S+](c1ccccc1C)C(C)(C)C(=O)OC1CCCCC1.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium?
The InChIKey is GMXCDUOJLQNNTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29O4S.C24H31O2S.C22H29O2S.C12H17F6NO5S2.C9H8F2O8S.C2F6NO4S2/c1-16(24(25)28-23-15-17-4-5-18(23)14-17)29(21-10-6-19(26-2)7-11-21)22-12-8-20(27-3)9-13-22;1-18-12-8-10-16-21(18)27(22-17-11-9-13-19(22)2)24(3,4)23(25)26-20-14-6-5-7-15-20;1-6-22(7-2,21(23)24-8-3)25(19-13-9-17(4)10-14-19)20-15-11-18(5)12-16-20;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;10-9(11,20(14,15)16)8(13)19-5-3-1-2-4(17-3)6(5)18-7(2)12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-13,16-18,23H,4-5,14-15H2,1-3H3;8-13,16-17,20H,5-7,14-15H2,1-4H3;9-16H,6-8H2,1-5H3;8-9H,1-7H2,(H,22,23,24);2-6H,1H2,(H,14,15,16);/q3*+1;;;-1/p-2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium has a molecular weight of 2180.42 g/mol, XLogP of 18.32, 29 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;bis(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2-methyl-1-oxopropan-2-yl)-bis(2-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;3-ethoxycarbonylpentan-3-yl-bis(4-methylphenyl)sulfanium is sourced from PubChem (CID 158304428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).