6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene

C128H163F34NO45S9-8 — CID 163641544

About 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene

6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene (PubChem CID 163641544) has the molecular formula C128H163F34NO45S9-8 and a molecular weight of 3370.21 g/mol. Its IUPAC name is 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene.

Molecular Properties

• Compound Name: 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene
• PubChem CID: 163641544
• Molecular Formula: C128H163F34NO45S9-8
• Molecular Weight: 3370.21 g/mol
• Exact Mass: 3367.75
• IUPAC Name: 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene
• SMILES: CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.CC(F)(F)CC(F)(F)C(F)(F)F.CC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])C2CC3CC(C2)CC1C3.Cc1ccc(C)c(C)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2
• InChI: InChI=1S/C17H26F2O5S.C15H18F6O5S.C15H21F3O5S.C15H20F2O7S.C13H18F2O5S.C12H16F2O5S.C9H13F6NO2S.C9H8F2O8S.C9H14F2O3S.C9H12.C5H5F7/c18-17(19,25(21,22)23)4-2-1-3-5-24-15(20)16-9-12-6-13(10-16)8-14(7-12)11-16;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;1-14(10-3-8-2-9(5-10)6-11(14)4-8)24-12(18)7-23-13(19)15(16,17)25(20,21)22;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16;10-9(11,20(14,15)16)8(13)19-5-3-1-2-4(17-3)6(5)18-7(2)12;10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6;1-7-4-5-8(2)9(3)6-7;1-3(6,7)2-4(8,9)5(10,11)12/h12-14H,1-11H2,(H,21,22,23);8-10H,1-7H2,(H,23,24,25);9-12H,1-8H2,(H,20,21,22);8-11H,2-7H2,1H3,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18);2-6H2,1H3;2-6H,1H2,(H,14,15,16);6-8H,1-5H2,(H,12,13,14);4-6H,1-3H3;2H2,1H3/p-8
• InChIKey: IERKUHBDVOLOHK-UHFFFAOYSA-F
• XLogP: 23.38
• TPSA: 740.91 Ų
• H-Bond Acceptors: 45
• Rotatable Bonds: 42
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3370.21
LogP ≤ 5	23.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene?

The IUPAC name of 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene (CID 163641544) is 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene.

What is the SMILES notation for 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene?

The canonical SMILES for 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.CC(F)(F)CC(F)(F)C(F)(F)F.CC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])C2CC3CC(C2)CC1C3.Cc1ccc(C)c(C)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.

What is the InChIKey of 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene?

The InChIKey is IERKUHBDVOLOHK-UHFFFAOYSA-F. The full InChI is InChI=1S/C17H26F2O5S.C15H18F6O5S.C15H21F3O5S.C15H20F2O7S.C13H18F2O5S.C12H16F2O5S.C9H13F6NO2S.C9H8F2O8S.C9H14F2O3S.C9H12.C5H5F7/c18-17(19,25(21,22)23)4-2-1-3-5-24-15(20)16-9-12-6-13(10-16)8-14(7-12)11-16;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;1-14(10-3-8-2-9(5-10)6-11(14)4-8)24-12(18)7-23-13(19)15(16,17)25(20,21)22;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16;10-9(11,20(14,15)16)8(13)19-5-3-1-2-4(17-3)6(5)18-7(2)12;10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6;1-7-4-5-8(2)9(3)6-7;1-3(6,7)2-4(8,9)5(10,11)12/h12-14H,1-11H2,(H,21,22,23);8-10H,1-7H2,(H,23,24,25);9-12H,1-8H2,(H,20,21,22);8-11H,2-7H2,1H3,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18);2-6H2,1H3;2-6H,1H2,(H,14,15,16);6-8H,1-5H2,(H,12,13,14);4-6H,1-3H3;2H2,1H3/p-8.

What are the key properties of 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene?

6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene has a molecular weight of 3370.21 g/mol, XLogP of 23.38, 42 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(adamantane-1-carbonyloxy)-1,1-difluorohexane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1,1,2,2,4,4-heptafluoropentane;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;1,2,4-trimethylbenzene is sourced from PubChem (CID 163641544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).