2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)

C61H57F17NO13S6- — CID 165018513

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 165018513) has the molecular formula C61H57F17NO13S6- and a molecular weight of 1527.49 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)
• PubChem CID: 165018513
• Molecular Formula: C61H57F17NO13S6-
• Molecular Weight: 1527.49 g/mol
• Exact Mass: 1526.19
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)
• SMILES: O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.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)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C13H18F2O5S.C8H11F6NO5S2.C4HF9O3S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2*1-15H;8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20);(H,14,15,16)/q2*+1;;;/p-3
• InChIKey: KUKHYHPAWOAJPZ-UHFFFAOYSA-K
• XLogP: 14.57
• TPSA: 235.28 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.49
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) (CID 165018513) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) is O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.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)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The InChIKey is KUKHYHPAWOAJPZ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H15S.C13H18F2O5S.C8H11F6NO5S2.C4HF9O3S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2*1-15H;8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20);(H,14,15,16)/q2*+1;;;/p-3.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 1527.49 g/mol, XLogP of 14.57, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 165018513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).