3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)

C60H61F8NO10S5 — CID 158837034

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium) (PubChem CID 158837034) has the molecular formula C60H61F8NO10S5 and a molecular weight of 1268.46 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)
• PubChem CID: 158837034
• Molecular Formula: C60H61F8NO10S5
• Molecular Weight: 1268.46 g/mol
• Exact Mass: 1267.28
• IUPAC Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)
• SMILES: O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C12H17F6NO5S2.C12H16F2O5S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11/h2*1-15H;8-9H,1-7H2,(H,22,23,24);7-9H,1-6H2,(H,16,17,18)/q2*+1;;/p-2
• InChIKey: IXTNXCUSMXWEGC-UHFFFAOYSA-L
• XLogP: 13.39
• TPSA: 178.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1268.46
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)?

The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium) (CID 158837034) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium) is O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)?

The InChIKey is IXTNXCUSMXWEGC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C12H17F6NO5S2.C12H16F2O5S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11/h2*1-15H;8-9H,1-7H2,(H,22,23,24);7-9H,1-6H2,(H,16,17,18)/q2*+1;;/p-2.

What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium) has a molecular weight of 1268.46 g/mol, XLogP of 13.39, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 158837034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).