2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate

C146H161F29O68S10-10 — CID 159251450

IUPAC2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate
SMILESCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OC12CC3CC(CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C1)C2=O.O=C(CC12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)[O-].O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1C3C=CC(C3)C21.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C1C2CC3CC1(O)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13
InChIInChI=1S/C22H26F2O9S.C18H24F2O8S.C16H17F5O5S.C15H20F2O7S.C14H20F2O5S.C13H14F2O9S.C13H16F2O7S.C13H16F2O6S.C12H11F5O7S.C10H7F5O5S/c23-22(24,34(28,29)30)8-31-18(25)14-12-4-13-15(14)19(26)32-16(13)17(12)33-20(27)21-5-9-1-10(6-21)3-11(2-9)7-21;1-15(2,3)13(22)28-17-6-10-4-11(12(17)21)7-16(5-10,8-17)14(23)27-9-18(19,20)29(24,25)26;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;16-15(17,25(20,21)22)8-24-12(18)7-23-13(19)14-4-9-1-10(5-14)3-11(2-9)6-14;15-14(16,22(18,19)20)8-21-12(17)7-13-4-9-1-10(5-13)3-11(2-9)6-13;1-4(16)23-9-5-2-6-8(12(18)24-10(6)9)7(5)11(17)22-3-13(14,15)25(19,20)21;14-13(15,23(19,20)21)6-22-10(17)11-2-7-1-8(4-11)9(16)12(18,3-7)5-11;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;13-11(14,15)10(12(16,17)25(20,21)22)24-8(18)6-3-1-4-5(2-3)23-9(19)7(4)6;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h9-17H,1-8H2,(H,28,29,30);10-11H,4-9H2,1-3H3,(H,24,25,26);1-2,6-12,14H,3-5H2,(H,23,24,25);9-11H,1-8H2,(H,20,21,22);9-11H,1-8H2,(H,18,19,20);5-10H,2-3H2,1H3,(H,19,20,21);7-8,18H,1-6H2,(H,19,20,21);7-9H,1-6H2,(H,18,19,20);3-7,10H,1-2H2,(H,20,21,22);1-5,8H,(H,17,18,19)/p-10
InChIKeyKVIQYVCCLHGZSB-UHFFFAOYSA-D
MW3875.44 g/mol
LogP13.13
Rot. Bonds47

About 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate

2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate (PubChem CID 159251450) has the molecular formula C146H161F29O68S10-10 and a molecular weight of 3875.44 g/mol. Its IUPAC name is 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate
PubChem CID159251450
Molecular FormulaC146H161F29O68S10-10
Molecular Weight3875.44 g/mol
Exact Mass3872.59
IUPAC Name2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate
SMILESCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OC12CC3CC(CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C1)C2=O.O=C(CC12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)[O-].O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1C3C=CC(C3)C21.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C1C2CC3CC1(O)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13
InChIInChI=1S/C22H26F2O9S.C18H24F2O8S.C16H17F5O5S.C15H20F2O7S.C14H20F2O5S.C13H14F2O9S.C13H16F2O7S.C13H16F2O6S.C12H11F5O7S.C10H7F5O5S/c23-22(24,34(28,29)30)8-31-18(25)14-12-4-13-15(14)19(26)32-16(13)17(12)33-20(27)21-5-9-1-10(6-21)3-11(2-9)7-21;1-15(2,3)13(22)28-17-6-10-4-11(12(17)21)7-16(5-10,8-17)14(23)27-9-18(19,20)29(24,25)26;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;16-15(17,25(20,21)22)8-24-12(18)7-23-13(19)14-4-9-1-10(5-14)3-11(2-9)6-14;15-14(16,22(18,19)20)8-21-12(17)7-13-4-9-1-10(5-13)3-11(2-9)6-13;1-4(16)23-9-5-2-6-8(12(18)24-10(6)9)7(5)11(17)22-3-13(14,15)25(19,20)21;14-13(15,23(19,20)21)6-22-10(17)11-2-7-1-8(4-11)9(16)12(18,3-7)5-11;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;13-11(14,15)10(12(16,17)25(20,21)22)24-8(18)6-3-1-4-5(2-3)23-9(19)7(4)6;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h9-17H,1-8H2,(H,28,29,30);10-11H,4-9H2,1-3H3,(H,24,25,26);1-2,6-12,14H,3-5H2,(H,23,24,25);9-11H,1-8H2,(H,20,21,22);9-11H,1-8H2,(H,18,19,20);5-10H,2-3H2,1H3,(H,19,20,21);7-8,18H,1-6H2,(H,19,20,21);7-9H,1-6H2,(H,18,19,20);3-7,10H,1-2H2,(H,20,21,22);1-5,8H,(H,17,18,19)/p-10
InChIKeyKVIQYVCCLHGZSB-UHFFFAOYSA-D
XLogP13.13
TPSA1090.54 Ų
H-Bond Donors1
H-Bond Acceptors68
Rotatable Bonds47
Heavy Atoms253
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003875.44
LogP ≤ 513.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1068

Analyze 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate?
The IUPAC name of 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate (CID 159251450) is 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate.
What is the SMILES notation for 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate?
The canonical SMILES for 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate is CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OC12CC3CC(CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C1)C2=O.O=C(CC12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)[O-].O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1C3C=CC(C3)C21.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C1C2CC3CC1(O)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13.
What is the InChIKey of 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate?
The InChIKey is KVIQYVCCLHGZSB-UHFFFAOYSA-D. The full InChI is InChI=1S/C22H26F2O9S.C18H24F2O8S.C16H17F5O5S.C15H20F2O7S.C14H20F2O5S.C13H14F2O9S.C13H16F2O7S.C13H16F2O6S.C12H11F5O7S.C10H7F5O5S/c23-22(24,34(28,29)30)8-31-18(25)14-12-4-13-15(14)19(26)32-16(13)17(12)33-20(27)21-5-9-1-10(6-21)3-11(2-9)7-21;1-15(2,3)13(22)28-17-6-10-4-11(12(17)21)7-16(5-10,8-17)14(23)27-9-18(19,20)29(24,25)26;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;16-15(17,25(20,21)22)8-24-12(18)7-23-13(19)14-4-9-1-10(5-14)3-11(2-9)6-14;15-14(16,22(18,19)20)8-21-12(17)7-13-4-9-1-10(5-13)3-11(2-9)6-13;1-4(16)23-9-5-2-6-8(12(18)24-10(6)9)7(5)11(17)22-3-13(14,15)25(19,20)21;14-13(15,23(19,20)21)6-22-10(17)11-2-7-1-8(4-11)9(16)12(18,3-7)5-11;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;13-11(14,15)10(12(16,17)25(20,21)22)24-8(18)6-3-1-4-5(2-3)23-9(19)7(4)6;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h9-17H,1-8H2,(H,28,29,30);10-11H,4-9H2,1-3H3,(H,24,25,26);1-2,6-12,14H,3-5H2,(H,23,24,25);9-11H,1-8H2,(H,20,21,22);9-11H,1-8H2,(H,18,19,20);5-10H,2-3H2,1H3,(H,19,20,21);7-8,18H,1-6H2,(H,19,20,21);7-9H,1-6H2,(H,18,19,20);3-7,10H,1-2H2,(H,20,21,22);1-5,8H,(H,17,18,19)/p-10.
What are the key properties of 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate?
2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate has a molecular weight of 3875.44 g/mol, XLogP of 13.13, 47 rotatable bonds, 1 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(3-hydroxy-4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-[3-(2,2-dimethylpropanoyloxy)-4-oxoadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 159251450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).