2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium

C89H126F10N3O15S6+3 — CID 159130131

About 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium

2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium (PubChem CID 159130131) has the molecular formula C89H126F10N3O15S6+3 and a molecular weight of 1860.37 g/mol. Its IUPAC name is 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium.

Molecular Properties

• Compound Name: 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium
• PubChem CID: 159130131
• Molecular Formula: C89H126F10N3O15S6+3
• Molecular Weight: 1860.37 g/mol
• Exact Mass: 1858.73
• IUPAC Name: 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium
• SMILES: C.C.C.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.COCc1ccc([S+]2CCOCC2)c2ccccc12.COc1ccc([S+]2CCN(S(C)(=O)=O)CC2)c2ccccc12.COc1ccc([S+]2CCOCC2)c2c(OC)cccc12
• InChI: InChI=1S/C16H20NO3S2.C16H19O3S.C16H19O2S.C14H18F2O3.C13H19F6NO2S.C11H19F2NO2S.3CH4/c1-20-15-7-8-16(14-6-4-3-5-13(14)15)21-11-9-17(10-12-21)22(2,18)19;1-17-13-6-7-15(20-10-8-19-9-11-20)16-12(13)4-3-5-14(16)18-2;1-17-12-13-6-7-16(19-10-8-18-9-11-19)15-5-3-2-4-14(13)15;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;1-11(12,13)17(15,16)14-7-6-9-4-2-3-5-10(9)8-14;;;/h3-8H,9-12H2,1-2H3;3-7H,8-11H2,1-2H3;2-7H,8-12H2,1H3;8-10H,2-7H2,1H3;9-10H,2-8H2,1H3;9-10H,2-8H2,1H3;3*1H4/q3*+1
• InChIKey: KGTYZECFDIMNLZ-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 210.89 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.37
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium?

The IUPAC name of 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium (CID 159130131) is 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium.

What is the SMILES notation for 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium?

The canonical SMILES for 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium is C.C.C.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.COCc1ccc([S+]2CCOCC2)c2ccccc12.COc1ccc([S+]2CCN(S(C)(=O)=O)CC2)c2ccccc12.COc1ccc([S+]2CCOCC2)c2c(OC)cccc12.

What is the InChIKey of 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium?

The InChIKey is KGTYZECFDIMNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO3S2.C16H19O3S.C16H19O2S.C14H18F2O3.C13H19F6NO2S.C11H19F2NO2S.3CH4/c1-20-15-7-8-16(14-6-4-3-5-13(14)15)21-11-9-17(10-12-21)22(2,18)19;1-17-13-6-7-15(20-10-8-19-9-11-20)16-12(13)4-3-5-14(16)18-2;1-17-12-13-6-7-16(19-10-8-18-9-11-19)15-5-3-2-4-14(13)15;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;1-11(12,13)17(15,16)14-7-6-9-4-2-3-5-10(9)8-14;;;/h3-8H,9-12H2,1-2H3;3-7H,8-11H2,1-2H3;2-7H,8-12H2,1H3;8-10H,2-7H2,1H3;9-10H,2-8H2,1H3;9-10H,2-8H2,1H3;3*1H4/q3*+1;;;;;;.

What are the key properties of 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium?

2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium has a molecular weight of 1860.37 g/mol, XLogP of 18.60, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;4-(4,8-dimethoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;4-[4-(methoxymethyl)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-4-methylsulfonylthiomorpholin-1-ium is sourced from PubChem (CID 159130131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).