4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane

C111H149F16NO15S5+4 — CID 159390302

About 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane (PubChem CID 159390302) has the molecular formula C111H149F16NO15S5+4 and a molecular weight of 2201.71 g/mol. Its IUPAC name is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane
• PubChem CID: 159390302
• Molecular Formula: C111H149F16NO15S5+4
• Molecular Weight: 2201.71 g/mol
• Exact Mass: 2199.93
• IUPAC Name: 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane
• SMILES: CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)C1CC2CCC1C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.COc1ccc([S+]2CC(C)OC(C)C2)cc1.COc1ccc([S+]2CCOCC2)cc1.Oc1ccc([S+]2CCOC3CCCCC32)c2ccccc12
• InChI: InChI=1S/C18H20O2S.C17H21O3S.C15H19F5O2.C14H20F2O2.C13H19F6NO2S.C13H19O2S.C11H15O2S.C10H15F3/c19-15-9-10-17(14-6-2-1-5-13(14)15)21-12-11-20-16-7-3-4-8-18(16)21;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;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;1-10-8-16(9-11(2)15-10)13-6-4-12(14-3)5-7-13;1-12-10-2-4-11(5-3-10)14-8-6-13-7-9-14;1-10(12,13)9(11)8-5-6-2-3-7(8)4-6/h1-2,5-6,9-10,16,18H,3-4,7-8,11-12H2;2-7H,8-13H2,1H3;8-11H,2-7H2,1H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;4-7,10-11H,8-9H2,1-3H3;2-5H,6-9H2,1H3;6-9H,2-5H2,1H3/q;+1;;;;2*+1;/p+1
• InChIKey: LMAIKWKTQPETPT-UHFFFAOYSA-O
• XLogP: 25.78
• TPSA: 184.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.71
LogP ≤ 5	25.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane?

The IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane (CID 159390302) is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane.

What is the SMILES notation for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane?

The canonical SMILES for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)C1CC2CCC1C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.COc1ccc([S+]2CC(C)OC(C)C2)cc1.COc1ccc([S+]2CCOCC2)cc1.Oc1ccc([S+]2CCOC3CCCCC32)c2ccccc12.

What is the InChIKey of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane?

The InChIKey is LMAIKWKTQPETPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20O2S.C17H21O3S.C15H19F5O2.C14H20F2O2.C13H19F6NO2S.C13H19O2S.C11H15O2S.C10H15F3/c19-15-9-10-17(14-6-2-1-5-13(14)15)21-12-11-20-16-7-3-4-8-18(16)21;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;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;1-10-8-16(9-11(2)15-10)13-6-4-12(14-3)5-7-13;1-12-10-2-4-11(5-3-10)14-8-6-13-7-9-14;1-10(12,13)9(11)8-5-6-2-3-7(8)4-6/h1-2,5-6,9-10,16,18H,3-4,7-8,11-12H2;2-7H,8-13H2,1H3;8-11H,2-7H2,1H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;4-7,10-11H,8-9H2,1-3H3;2-5H,6-9H2,1H3;6-9H,2-5H2,1H3/q;+1;;;;2*+1;/p+1.

What are the key properties of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane?

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane has a molecular weight of 2201.71 g/mol, XLogP of 25.78, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium-4-yl)naphthalen-1-ol;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-2,6-dimethyl-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2-(1,2,2-trifluoropropyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 159390302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).