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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium)

C116H154F16N4O26S10+2 — CID 158036402

About 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium)

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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium) (PubChem CID 158036402) has the molecular formula C116H154F16N4O26S10+2 and a molecular weight of 2645.15 g/mol. Its IUPAC name is 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium).

Molecular Properties

• Compound Name: 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium)
• PubChem CID: 158036402
• Molecular Formula: C116H154F16N4O26S10+2
• Molecular Weight: 2645.15 g/mol
• Exact Mass: 2642.78
• IUPAC Name: 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium)
• SMILES: CC(F)(F)S(=O)(=O)N1CCCCC1.CC(F)(F)S(=O)(=O)N1CCCCC1.CCCOC(=O)C[S+](c1ccc(C)cc1C)c1c(C)cc(C)cc1C.CCOC(=O)C[S+](c1ccc(C)cc1C)c1ccc(C)cc1C.CCOC(=O)C[S+](c1ccc(OC)cc1)c1ccc(OC)cc1.CCOC(=O)C[S+](c1ccc(OC)cc1)c1ccc(OC)cc1.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
• InChI: InChI=1S/C22H29O2S.C20H25O2S.2C18H21O4S.2C12H17F6NO5S2.2C7H13F2NO2S/c1-7-10-24-21(23)14-25(20-9-8-15(2)11-17(20)4)22-18(5)12-16(3)13-19(22)6;1-6-22-20(21)13-23(18-9-7-14(2)11-16(18)4)19-10-8-15(3)12-17(19)5;2*1-4-22-18(19)13-23(16-9-5-14(20-2)6-10-16)17-11-7-15(21-3)8-12-17;2*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;2*1-7(8,9)13(11,12)10-5-3-2-4-6-10/h8-9,11-13H,7,10,14H2,1-6H3;7-12H,6,13H2,1-5H3;2*5-12H,4,13H2,1-3H3;2*8-9H,1-7H2,(H,22,23,24);2*2-6H2,1H3/q4*+1;;;;/p-2
• InChIKey: FHUKTSZGBWGLIP-UHFFFAOYSA-L
• XLogP: 23.56
• TPSA: 406.04 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 39
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2645.15
LogP ≤ 5	23.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium)?

The IUPAC name of 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium) (CID 158036402) is 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium).

What is the SMILES notation for 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium)?

The canonical SMILES for 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium) is CC(F)(F)S(=O)(=O)N1CCCCC1.CC(F)(F)S(=O)(=O)N1CCCCC1.CCCOC(=O)C[S+](c1ccc(C)cc1C)c1c(C)cc(C)cc1C.CCOC(=O)C[S+](c1ccc(C)cc1C)c1ccc(C)cc1C.CCOC(=O)C[S+](c1ccc(OC)cc1)c1ccc(OC)cc1.CCOC(=O)C[S+](c1ccc(OC)cc1)c1ccc(OC)cc1.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 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium)?

The InChIKey is FHUKTSZGBWGLIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H29O2S.C20H25O2S.2C18H21O4S.2C12H17F6NO5S2.2C7H13F2NO2S/c1-7-10-24-21(23)14-25(20-9-8-15(2)11-17(20)4)22-18(5)12-16(3)13-19(22)6;1-6-22-20(21)13-23(18-9-7-14(2)11-16(18)4)19-10-8-15(3)12-17(19)5;2*1-4-22-18(19)13-23(16-9-5-14(20-2)6-10-16)17-11-7-15(21-3)8-12-17;2*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;2*1-7(8,9)13(11,12)10-5-3-2-4-6-10/h8-9,11-13H,7,10,14H2,1-6H3;7-12H,6,13H2,1-5H3;2*5-12H,4,13H2,1-3H3;2*8-9H,1-7H2,(H,22,23,24);2*2-6H2,1H3/q4*+1;;;;/p-2.

What are the key properties of 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium)?

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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium) has a molecular weight of 2645.15 g/mol, XLogP of 23.56, 39 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-(2-ethoxy-2-oxoethyl)sulfanium;bis(1-(1,1-difluoroethylsulfonyl)piperidine);(2,4-dimethylphenyl)-(2-oxo-2-propoxyethyl)-(2,4,6-trimethylphenyl)sulfanium;bis((2-ethoxy-2-oxoethyl)-bis(4-methoxyphenyl)sulfanium) is sourced from PubChem (CID 158036402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).