3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium)

C106H107F17N2O15S10+2 — CID 160908608

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium)

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium) (PubChem CID 160908608) has the molecular formula C106H107F17N2O15S10+2 and a molecular weight of 2292.66 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium)
• PubChem CID: 160908608
• Molecular Formula: C106H107F17N2O15S10+2
• Molecular Weight: 2292.66 g/mol
• Exact Mass: 2290.46
• IUPAC Name: 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium)
• SMILES: CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(O)(O)N1CCC2CCCCC2C1.CS(=O)(=O)[C-](S(C)(=O)=O)S(=O)(=O)C(F)(F)F.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15S.C14H20F2O2.C13H21F6NO3S.C4H6F3O6S3.C3F6NO4S2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-11(14,15)12(16,17)13(18,19)24(21,22,23)20-7-6-9-4-2-3-5-10(9)8-20;1-14(8,9)3(15(2,10)11)16(12,13)4(5,6)7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h4*1-15H;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3,(H2,21,22,23);1-2H3;/q4*+1;;;2*-1
• InChIKey: SQLYYGCRHOOGFP-UHFFFAOYSA-N
• XLogP: 26.90
• TPSA: 271.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2292.66
LogP ≤ 5	26.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium)?

The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium) (CID 160908608) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium).

What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium)?

The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium) is CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(O)(O)N1CCC2CCCCC2C1.CS(=O)(=O)[C-](S(C)(=O)=O)S(=O)(=O)C(F)(F)F.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium)?

The InChIKey is SQLYYGCRHOOGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15S.C14H20F2O2.C13H21F6NO3S.C4H6F3O6S3.C3F6NO4S2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-11(14,15)12(16,17)13(18,19)24(21,22,23)20-7-6-9-4-2-3-5-10(9)8-20;1-14(8,9)3(15(2,10)11)16(12,13)4(5,6)7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h4*1-15H;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3,(H2,21,22,23);1-2H3;/q4*+1;;;2*-1.

What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium)?

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium) has a molecular weight of 2292.66 g/mol, XLogP of 26.90, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1,1,2,2,3,3-hexafluorobutyl)-dihydroxy-oxo-λ6-sulfane;1-adamantylmethyl 2,2-difluoropropanoate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 160908608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).