3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium)

C117H137F6NO14S7 — CID 161499692

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium)
SMILESCOc1cccc([S+](c2cccc(CO)c2)c2cccc(OC)c2)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H36O3S.C21H21O3S.2C18H15S.C12H17F6NO5S2/c2*25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-23-17-7-4-10-20(13-17)25(19-9-3-6-16(12-19)15-22)21-11-5-8-18(14-21)24-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h2*16-20H,1-15H2,(H,25,26,27);3-14,22H,15H2,1-2H3;2*1-15H;8-9H,1-7H2,(H,22,23,24)/q;;3*+1;/p-3
InChIKeyWGRDNZGJFIZFLV-UHFFFAOYSA-K
MW2119.83 g/mol
LogP29.52
Rot. Bonds25

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium)

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium) (PubChem CID 161499692) has the molecular formula C117H137F6NO14S7 and a molecular weight of 2119.83 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;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium).

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;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium)
PubChem CID161499692
Molecular FormulaC117H137F6NO14S7
Molecular Weight2119.83 g/mol
Exact Mass2117.80
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium)
SMILESCOc1cccc([S+](c2cccc(CO)c2)c2cccc(OC)c2)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H36O3S.C21H21O3S.2C18H15S.C12H17F6NO5S2/c2*25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-23-17-7-4-10-20(13-17)25(19-9-3-6-16(12-19)15-22)21-11-5-8-18(14-21)24-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h2*16-20H,1-15H2,(H,25,26,27);3-14,22H,15H2,1-2H3;2*1-15H;8-9H,1-7H2,(H,22,23,24)/q;;3*+1;/p-3
InChIKeyWGRDNZGJFIZFLV-UHFFFAOYSA-K
XLogP29.52
TPSA247.67 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002119.83
LogP ≤ 529.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyloxymethyl]phenyl]-diphenylsulfanium
CID 145077085
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;bis([1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tetrakis(triphenylsulfanium)
CID 162072939
(3-methoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132902
[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium)
CID 161327810
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 159121230
(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23132917
[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;1-(4-cyclohexyloxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenyl)sulfonylpropane-1-sulfonic acid;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;5-phenyldibenzothiophen-5-ium;pentakis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium);tris[4-(ethoxymethyl)phenyl]sulfanium
CID 158477453
4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)
CID 158477547
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide
CID 162446313
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium
CID 22023849
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-2,3,3,4,4-pentafluorobutane-2-sulfonic acid
CID 144582660
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447

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;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium)?
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;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium) (CID 161499692) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium).
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;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium)?
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;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium) is COc1cccc([S+](c2cccc(CO)c2)c2cccc(OC)c2)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
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;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium)?
The InChIKey is WGRDNZGJFIZFLV-UHFFFAOYSA-K. The full InChI is InChI=1S/2C24H36O3S.C21H21O3S.2C18H15S.C12H17F6NO5S2/c2*25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-23-17-7-4-10-20(13-17)25(19-9-3-6-16(12-19)15-22)21-11-5-8-18(14-21)24-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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/h2*16-20H,1-15H2,(H,25,26,27);3-14,22H,15H2,1-2H3;2*1-15H;8-9H,1-7H2,(H,22,23,24)/q;;3*+1;/p-3.
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;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium)?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium) has a molecular weight of 2119.83 g/mol, XLogP of 29.52, 25 rotatable bonds, 1 hydrogen bond donors, and 14 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;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;bis(2,4,6-tricyclohexylbenzenesulfonate);bis(triphenylsulfanium) is sourced from PubChem (CID 161499692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).