1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

C51H59F18O8S5+ — CID 159290173

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (PubChem CID 159290173) has the molecular formula C51H59F18O8S5+ and a molecular weight of 1302.32 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
• PubChem CID: 159290173
• Molecular Formula: C51H59F18O8S5+
• Molecular Weight: 1302.32 g/mol
• Exact Mass: 1301.25
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
• SMILES: CCCCOc1ccc([S+]2CCCC2)c2ccccc12.C[S+](C)c1ccc2ccccc2c1.C[S+](C1CCCCC1)C1CCCCC1=O.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
• InChI: InChI=1S/C18H23OS.C13H23OS.C12H13S.2C4HF9O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14;1-13(2)12-8-7-10-5-3-4-6-11(10)9-12;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-5,8-11H,2-3,6-7,12-14H2,1H3;11,13H,2-10H2,1H3;3-9H,1-2H3;2*(H,14,15,16)/q3*+1;;/p-2
• InChIKey: LAAAVCBSWVEUAJ-UHFFFAOYSA-L
• XLogP: 14.86
• TPSA: 140.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1302.32
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (CID 159290173) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.C[S+](C)c1ccc2ccccc2c1.C[S+](C1CCCCC1)C1CCCCC1=O.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.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?

The InChIKey is LAAAVCBSWVEUAJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H23OS.C13H23OS.C12H13S.2C4HF9O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14;1-13(2)12-8-7-10-5-3-4-6-11(10)9-12;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-5,8-11H,2-3,6-7,12-14H2,1H3;11,13H,2-10H2,1H3;3-9H,1-2H3;2*(H,14,15,16)/q3*+1;;/p-2.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) has a molecular weight of 1302.32 g/mol, XLogP of 14.86, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(naphthalen-2-yl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is sourced from PubChem (CID 159290173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).