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

C111H153F18N3O21S9 — CID 161420724

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);(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

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 (PubChem CID 161420724) has the molecular formula C111H153F18N3O21S9 and a molecular weight of 2496.01 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);(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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161420724
• Molecular Formula: C111H153F18N3O21S9
• Molecular Weight: 2496.01 g/mol
• Exact Mass: 2493.82
• IUPAC Name: 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
• SMILES: CCOC(=O)C(C(C)C)[S+](c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.CCOC(=O)C(CC)[S+](c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.CCOC(=O)C([S+](c1c(C)cc(C)cc1C)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
• InChI: InChI=1S/C26H37O2S.C25H35O2S.C24H33O2S.3C12H17F6NO5S2/c1-11-28-25(27)24(26(8,9)10)29(22-18(4)12-16(2)13-19(22)5)23-20(6)14-17(3)15-21(23)7;1-10-27-25(26)22(15(2)3)28(23-18(6)11-16(4)12-19(23)7)24-20(8)13-17(5)14-21(24)9;1-9-21(24(25)26-10-2)27(22-17(5)11-15(3)12-18(22)6)23-19(7)13-16(4)14-20(23)8;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/h12-15,24H,11H2,1-10H3;11-15,22H,10H2,1-9H3;11-14,21H,9-10H2,1-8H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
• InChIKey: VWRUDFCAOKGPKE-UHFFFAOYSA-K
• XLogP: 25.21
• TPSA: 362.64 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2496.01
LogP ≤ 5	25.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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 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?

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);(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) 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);(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.

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);(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?

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);(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 is CCOC(=O)C(C(C)C)[S+](c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.CCOC(=O)C(CC)[S+](c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.CCOC(=O)C([S+](c1c(C)cc(C)cc1C)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);(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?

The InChIKey is VWRUDFCAOKGPKE-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H37O2S.C25H35O2S.C24H33O2S.3C12H17F6NO5S2/c1-11-28-25(27)24(26(8,9)10)29(22-18(4)12-16(2)13-19(22)5)23-20(6)14-17(3)15-21(23)7;1-10-27-25(26)22(15(2)3)28(23-18(6)11-16(4)12-19(23)7)24-20(8)13-17(5)14-21(24)9;1-9-21(24(25)26-10-2)27(22-17(5)11-15(3)12-18(22)6)23-19(7)13-16(4)14-20(23)8;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/h12-15,24H,11H2,1-10H3;11-15,22H,10H2,1-9H3;11-14,21H,9-10H2,1-8H3;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);(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?

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 has a molecular weight of 2496.01 g/mol, XLogP of 25.21, 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);(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 is sourced from PubChem (CID 161420724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).