2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane

C151H168F21NO11S3 — CID 162140671

About 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane

2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane (PubChem CID 162140671) has the molecular formula C151H168F21NO11S3 and a molecular weight of 2668.16 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane
• PubChem CID: 162140671
• Molecular Formula: C151H168F21NO11S3
• Molecular Weight: 2668.16 g/mol
• Exact Mass: 2666.14
• IUPAC Name: 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane
• SMILES: CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.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)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.c1ccc(C(c2ccccc2)c2ccccc2)cc1.c1ccc(C(c2ccccc2)c2ccccc2)cc1.c1ccc(C(c2ccccc2)c2ccccc2)cc1.c1ccc(C(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C19H16.C17H25O2S.2C14H20F2O2.C13H19F6NO2S.C12H18F2O3S.C5H3F9/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;2*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;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h4*1-15,19H;5-8,16H,9-12H2,1-4H3;2*9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,15,16,17);1H3/q;;;;+1;;;;;/p-1
• InChIKey: ZJWPPFCCCURGOY-UHFFFAOYSA-M
• XLogP: 39.43
• TPSA: 173.48 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2668.16
LogP ≤ 5	39.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane?

The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane (CID 162140671) is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane.

What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane?

The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.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)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.c1ccc(C(c2ccccc2)c2ccccc2)cc1.c1ccc(C(c2ccccc2)c2ccccc2)cc1.c1ccc(C(c2ccccc2)c2ccccc2)cc1.c1ccc(C(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane?

The InChIKey is ZJWPPFCCCURGOY-UHFFFAOYSA-M. The full InChI is InChI=1S/4C19H16.C17H25O2S.2C14H20F2O2.C13H19F6NO2S.C12H18F2O3S.C5H3F9/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;2*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;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h4*1-15,19H;5-8,16H,9-12H2,1-4H3;2*9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,15,16,17);1H3/q;;;;+1;;;;;/p-1.

What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane?

2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane has a molecular weight of 2668.16 g/mol, XLogP of 39.43, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane is sourced from PubChem (CID 162140671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).