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

C120H137F12NO17S8 — CID 160699517

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;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-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(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/C27H36F6O6S2.C24H36O3S.C21H21O3S.2C18H15S.C12H17F6NO5S2/c28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(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;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/h16-20H,1-15H2,(H,34,35,36);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
InChIKeyRQKYJCIFSUHZJW-UHFFFAOYSA-K
MW2349.92 g/mol
LogP30.69
Rot. Bonds30

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) (PubChem CID 160699517) has the molecular formula C120H137F12NO17S8 and a molecular weight of 2349.92 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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
PubChem CID160699517
Molecular FormulaC120H137F12NO17S8
Molecular Weight2349.92 g/mol
Exact Mass2347.75
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;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-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(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/C27H36F6O6S2.C24H36O3S.C21H21O3S.2C18H15S.C12H17F6NO5S2/c28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(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;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/h16-20H,1-15H2,(H,34,35,36);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
InChIKeyRQKYJCIFSUHZJW-UHFFFAOYSA-K
XLogP30.69
TPSA291.04 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002349.92
LogP ≤ 530.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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_1', '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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) with MolForge

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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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) (CID 160699517) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;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-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?
The InChIKey is RQKYJCIFSUHZJW-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H36F6O6S2.C24H36O3S.C21H21O3S.2C18H15S.C12H17F6NO5S2/c28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(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;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/h16-20H,1-15H2,(H,34,35,36);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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) has a molecular weight of 2349.92 g/mol, XLogP of 30.69, 30 rotatable bonds, 1 hydrogen bond donors, and 17 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;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;[3-(hydroxymethyl)phenyl]-bis(3-methoxyphenyl)sulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 160699517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).