1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C144H191F12N3O20S7+4 — CID 160855843

About 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 160855843) has the molecular formula C144H191F12N3O20S7+4 and a molecular weight of 2736.56 g/mol. Its IUPAC name is 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
• PubChem CID: 160855843
• Molecular Formula: C144H191F12N3O20S7+4
• Molecular Weight: 2736.56 g/mol
• Exact Mass: 2734.19
• IUPAC Name: 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
• SMILES: CC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)cc1)[S+]1CCN(S(C)(=O)=O)CC1.CC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)cc1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)Cc1ccccc1O2)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)Cc1ccccc1O2)[S+]1CCOCC1.CC(F)(F)C(=O)CCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C23H30NO4S2.2C23H27O3S.C22H27O3S.C15H22F2O.C14H20F2O2.C13H19F6NO2S.C11H19F2NO2S/c1-23(2,3)22(29-16-14-24(15-17-29)30(4,26)27)21(25)18-10-12-20(13-11-18)28-19-8-6-5-7-9-19;2*1-23(2,3)22(27-12-10-25-11-13-27)21(24)17-8-9-20-18(15-17)14-16-6-4-5-7-19(16)26-20;1-22(2,3)21(26-15-13-24-14-16-26)20(23)17-9-11-19(12-10-17)25-18-7-5-4-6-8-18;1-14(16,17)13(18)2-3-15-7-10-4-11(8-15)6-12(5-10)9-15;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;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/h5-13,22H,14-17H2,1-4H3;2*4-9,15,22H,10-14H2,1-3H3;4-12,21H,13-16H2,1-3H3;10-12H,2-9H2,1H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;9-10H,2-8H2,1H3/q4*+1
• InChIKey: SJVNZSKMYRRRKH-UHFFFAOYSA-N
• XLogP: 31.71
• TPSA: 288.40 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2736.56
LogP ≤ 5	31.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?

The IUPAC name of 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 160855843) is 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

What is the SMILES notation for 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?

The canonical SMILES for 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)cc1)[S+]1CCN(S(C)(=O)=O)CC1.CC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)cc1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)Cc1ccccc1O2)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)Cc1ccccc1O2)[S+]1CCOCC1.CC(F)(F)C(=O)CCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.

What is the InChIKey of 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?

The InChIKey is SJVNZSKMYRRRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30NO4S2.2C23H27O3S.C22H27O3S.C15H22F2O.C14H20F2O2.C13H19F6NO2S.C11H19F2NO2S/c1-23(2,3)22(29-16-14-24(15-17-29)30(4,26)27)21(25)18-10-12-20(13-11-18)28-19-8-6-5-7-9-19;2*1-23(2,3)22(27-12-10-25-11-13-27)21(24)17-8-9-20-18(15-17)14-16-6-4-5-7-19(16)26-20;1-22(2,3)21(26-15-13-24-14-16-26)20(23)17-9-11-19(12-10-17)25-18-7-5-4-6-8-18;1-14(16,17)13(18)2-3-15-7-10-4-11(8-15)6-12(5-10)9-15;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;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/h5-13,22H,14-17H2,1-4H3;2*4-9,15,22H,10-14H2,1-3H3;4-12,21H,13-16H2,1-3H3;10-12H,2-9H2,1H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;9-10H,2-8H2,1H3/q4*+1;;;;.

What are the key properties of 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?

1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 2736.56 g/mol, XLogP of 31.71, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-4,4-difluoropentan-3-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-(4-phenoxyphenyl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;bis(3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)butan-1-one);2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 160855843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).