1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene

C162H180F44IO22S12+3 — CID 159513884

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene (PubChem CID 159513884) has the molecular formula C162H180F44IO22S12+3 and a molecular weight of 3826.82 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene
• PubChem CID: 159513884
• Molecular Formula: C162H180F44IO22S12+3
• Molecular Weight: 3826.82 g/mol
• Exact Mass: 3823.79
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CCCc1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.Cc1ccccc1.Cc1ccccc1C.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C1c2ccccc2CC1[S+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C20H26I.C15H24O3S.C13H15OS.C13H17OS.5C12H15OS.C9H6F6.C8HF17O3S.C8H10.C7H8.2C4HF9O3S.CHF3O3S/c1-5-7-16-8-12-18(13-9-16)21-19-14-10-17(11-15-19)20(3,4)6-2;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;14-13-11-6-2-1-5-10(11)9-12(13)15-7-3-4-8-15;1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15;5*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h8-15H,5-7H2,1-4H3;7-11H,1-6H3,(H,16,17,18);1-2,5-6,12H,3-4,7-9H2;4-7H,2-3,8-10H2,1H3;5*1-3,6-7H,4-5,8-10H2;2-4H,1H3;(H,26,27,28);3-6H,1-2H3;2-6H,1H3;2*(H,14,15,16);(H,5,6,7)/q+1;;7*+1;;;;;;;/p-5
• InChIKey: MAXZVONYDGOKAV-UHFFFAOYSA-I
• XLogP: 39.41
• TPSA: 405.49 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3826.82
LogP ≤ 5	39.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene (CID 159513884) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CCCc1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.Cc1ccccc1.Cc1ccccc1C.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C1c2ccccc2CC1[S+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene?

The InChIKey is MAXZVONYDGOKAV-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H26I.C15H24O3S.C13H15OS.C13H17OS.5C12H15OS.C9H6F6.C8HF17O3S.C8H10.C7H8.2C4HF9O3S.CHF3O3S/c1-5-7-16-8-12-18(13-9-16)21-19-14-10-17(11-15-19)20(3,4)6-2;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;14-13-11-6-2-1-5-10(11)9-12(13)15-7-3-4-8-15;1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15;5*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h8-15H,5-7H2,1-4H3;7-11H,1-6H3,(H,16,17,18);1-2,5-6,12H,3-4,7-9H2;4-7H,2-3,8-10H2,1H3;5*1-3,6-7H,4-5,8-10H2;2-4H,1H3;(H,26,27,28);3-6H,1-2H3;2-6H,1H3;2*(H,14,15,16);(H,5,6,7)/q+1;;7*+1;;;;;;;/p-5.

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene has a molecular weight of 3826.82 g/mol, XLogP of 39.41, 42 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-methyl-3,5-bis(trifluoromethyl)benzene;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);2-(thiolan-1-ium-1-yl)-2,3-dihydroinden-1-one;toluene;trifluoromethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate;1,2-xylene is sourced from PubChem (CID 159513884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).