3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium)

C83H92F12O17S6 — CID 159471708

About 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium)

3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium) (PubChem CID 159471708) has the molecular formula C83H92F12O17S6 and a molecular weight of 1782.01 g/mol. Its IUPAC name is 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium)
• PubChem CID: 159471708
• Molecular Formula: C83H92F12O17S6
• Molecular Weight: 1782.01 g/mol
• Exact Mass: 1780.45
• IUPAC Name: 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium)
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)C(=O)OCCO.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C17H16F6O6S2.C13H14F6O6S2.C10H20O2.C7H14O3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-10(2)11-4-5-13-9-14(7-6-12(13)8-11)29-31(27,28)17(22,23)15(18,19)16(20,21)30(24,25)26;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-7-10(5,6)8(11)12-9(2,3)4;1-3-6(2)7(9)10-5-4-8/h2*1-15H;4-10H,3H2,1-2H3,(H,24,25,26);4-8H,3H2,1-2H3,(H,20,21,22);7H2,1-6H3;6,8H,3-5H2,1-2H3/q2*+1;;;;/p-2
• InChIKey: LVWULBJGSUYJDJ-UHFFFAOYSA-L
• XLogP: 20.60
• TPSA: 273.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.01
LogP ≤ 5	20.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium)?

The IUPAC name of 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium) (CID 159471708) is 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium).

What is the SMILES notation for 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium)?

The canonical SMILES for 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium) is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)C(=O)OCCO.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium)?

The InChIKey is LVWULBJGSUYJDJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C17H16F6O6S2.C13H14F6O6S2.C10H20O2.C7H14O3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-10(2)11-4-5-13-9-14(7-6-12(13)8-11)29-31(27,28)17(22,23)15(18,19)16(20,21)30(24,25)26;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-7-10(5,6)8(11)12-9(2,3)4;1-3-6(2)7(9)10-5-4-8/h2*1-15H;4-10H,3H2,1-2H3,(H,24,25,26);4-8H,3H2,1-2H3,(H,20,21,22);7H2,1-6H3;6,8H,3-5H2,1-2H3/q2*+1;;;;/p-2.

What are the key properties of 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium)?

3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium) has a molecular weight of 1782.01 g/mol, XLogP of 20.60, 28 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 159471708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).