2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate

C157H215F18NO20S7+4 — CID 157178854

About 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate

2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate (PubChem CID 157178854) has the molecular formula C157H215F18NO20S7+4 and a molecular weight of 3002.87 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate
• PubChem CID: 157178854
• Molecular Formula: C157H215F18NO20S7+4
• Molecular Weight: 3002.87 g/mol
• Exact Mass: 3000.36
• IUPAC Name: 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate
• SMILES: CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)CCO2)[S+]1CCOCC1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)COC(=O)C12CC3CC(CC(C3)C1)C2.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.Cc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(c1ccccc1)C(c1ccccc1)[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C20H29OS.C18H25O3S.C18H19O2S.C17H25O2S.C15H19F5O2.C15H21F3O2.C15H21OS.C14H20F2O2.C13H19F6NO2S.C12H18F2O3S/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-18(2,3)17(22-10-8-20-9-11-22)16(19)14-4-5-15-13(12-14)6-7-21-15;19-17(15-7-3-1-4-8-15)18(16-9-5-2-6-10-16)21-13-11-20-12-14-21;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;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;1-14(17,18)12(16)8-20-13(19)15-5-9-2-10(6-15)4-11(3-9)7-15;1-12-6-8-13(9-7-12)14(16)15(2,3)17-10-4-5-11-17;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/h10-13,16H,3-9,14-15H2,1-2H3;4-5,12,17H,6-11H2,1-3H3;1-10,18H,11-14H2;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;9-12H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,15,16,17)/q4*+1;;;+1;;;/p-1
• InChIKey: AOIMDKDBHMKLPN-UHFFFAOYSA-M
• XLogP: 35.76
• TPSA: 295.75 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3002.87
LogP ≤ 5	35.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate?

The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate (CID 157178854) is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate.

What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate?

The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)CCO2)[S+]1CCOCC1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)COC(=O)C12CC3CC(CC(C3)C1)C2.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.Cc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(c1ccccc1)C(c1ccccc1)[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate?

The InChIKey is AOIMDKDBHMKLPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29OS.C18H25O3S.C18H19O2S.C17H25O2S.C15H19F5O2.C15H21F3O2.C15H21OS.C14H20F2O2.C13H19F6NO2S.C12H18F2O3S/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-18(2,3)17(22-10-8-20-9-11-22)16(19)14-4-5-15-13(12-14)6-7-21-15;19-17(15-7-3-1-4-8-15)18(16-9-5-2-6-10-16)21-13-11-20-12-14-21;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;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;1-14(17,18)12(16)8-20-13(19)15-5-9-2-10(6-15)4-11(3-9)7-15;1-12-6-8-13(9-7-12)14(16)15(2,3)17-10-4-5-11-17;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/h10-13,16H,3-9,14-15H2,1-2H3;4-5,12,17H,6-11H2,1-3H3;1-10,18H,11-14H2;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;9-12H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,15,16,17)/q4*+1;;;+1;;;/p-1.

What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate?

2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate has a molecular weight of 3002.87 g/mol, XLogP of 35.76, 34 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate is sourced from PubChem (CID 157178854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).