2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate

C113H127F33O43S6-6 — CID 164948178

IUPAC2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(CCC(=O)OC(C)(CS(=O)(=O)[O-])C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC1(C)Cc2cccc(OCCOC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2O1.CC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CCC1(COC(=O)CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)COC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CC1C1C3C=CC(C3)C21.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C13
InChIInChI=1S/C28H39F3O8S.C24H26F6O9S.C17H18F6O5S.C16H18F6O6S.C14H18F6O8S.C14H14F6O7S/c1-15(5-8-23(35)39-26(3,28(29,30)31)14-40(36,37)38)18-6-7-19-24-20(13-22(34)27(18,19)4)25(2)10-9-17(32)11-16(25)12-21(24)33;25-23(26,27)22(24(28,29)30,8-40(34,35)36)39-19(32)15-13-4-12-14(15)18(31)37-16(12)17(13)38-20(33)21-5-9-1-10(6-21)3-11(2-9)7-21;18-16(19,20)15(17(21,22)23,6-29(25,26)27)28-14(24)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13;1-13(2)8-10-4-3-5-11(12(10)28-13)26-6-7-27-14(15(17,18)19,16(20,21)22)9-29(23,24)25;1-2-11(5-26-6-11)7-27-9(21)3-4-10(22)28-12(13(15,16)17,14(18,19)20)8-29(23,24)25;1-4-5-2-6-8(10(21)26-9(4)6)7(5)11(22)27-12(13(15,16)17,14(18,19)20)3-28(23,24)25/h15-16,18-20,24H,5-14H2,1-4H3,(H,36,37,38);9-17H,1-8H2,(H,34,35,36);1-2,7-13H,3-6H2,(H,25,26,27);3-5H,6-9H2,1-2H3,(H,23,24,25);2-8H2,1H3,(H,23,24,25);4-9H,2-3H2,1H3,(H,23,24,25)/p-6
InChIKeyADYLYBLWBYGYAA-UHFFFAOYSA-H
MW2992.55 g/mol
LogP16.58
Rot. Bonds37

About 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 164948178) has the molecular formula C113H127F33O43S6-6 and a molecular weight of 2992.55 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID164948178
Molecular FormulaC113H127F33O43S6-6
Molecular Weight2992.55 g/mol
Exact Mass2990.56
IUPAC Name2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(CCC(=O)OC(C)(CS(=O)(=O)[O-])C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC1(C)Cc2cccc(OCCOC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2O1.CC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CCC1(COC(=O)CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)COC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CC1C1C3C=CC(C3)C21.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C13
InChIInChI=1S/C28H39F3O8S.C24H26F6O9S.C17H18F6O5S.C16H18F6O6S.C14H18F6O8S.C14H14F6O7S/c1-15(5-8-23(35)39-26(3,28(29,30)31)14-40(36,37)38)18-6-7-19-24-20(13-22(34)27(18,19)4)25(2)10-9-17(32)11-16(25)12-21(24)33;25-23(26,27)22(24(28,29)30,8-40(34,35)36)39-19(32)15-13-4-12-14(15)18(31)37-16(12)17(13)38-20(33)21-5-9-1-10(6-21)3-11(2-9)7-21;18-16(19,20)15(17(21,22)23,6-29(25,26)27)28-14(24)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13;1-13(2)8-10-4-3-5-11(12(10)28-13)26-6-7-27-14(15(17,18)19,16(20,21)22)9-29(23,24)25;1-2-11(5-26-6-11)7-27-9(21)3-4-10(22)28-12(13(15,16)17,14(18,19)20)8-29(23,24)25;1-4-5-2-6-8(10(21)26-9(4)6)7(5)11(22)27-12(13(15,16)17,14(18,19)20)3-28(23,24)25/h15-16,18-20,24H,5-14H2,1-4H3,(H,36,37,38);9-17H,1-8H2,(H,34,35,36);1-2,7-13H,3-6H2,(H,25,26,27);3-5H,6-9H2,1-2H3,(H,23,24,25);2-8H2,1H3,(H,23,24,25);4-9H,2-3H2,1H3,(H,23,24,25)/p-6
InChIKeyADYLYBLWBYGYAA-UHFFFAOYSA-H
XLogP16.58
TPSA668.03 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds37
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002992.55
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate (CID 164948178) is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate is CC(CCC(=O)OC(C)(CS(=O)(=O)[O-])C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC1(C)Cc2cccc(OCCOC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2O1.CC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CCC1(COC(=O)CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)COC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CC1C1C3C=CC(C3)C21.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C13.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is ADYLYBLWBYGYAA-UHFFFAOYSA-H. The full InChI is InChI=1S/C28H39F3O8S.C24H26F6O9S.C17H18F6O5S.C16H18F6O6S.C14H18F6O8S.C14H14F6O7S/c1-15(5-8-23(35)39-26(3,28(29,30)31)14-40(36,37)38)18-6-7-19-24-20(13-22(34)27(18,19)4)25(2)10-9-17(32)11-16(25)12-21(24)33;25-23(26,27)22(24(28,29)30,8-40(34,35)36)39-19(32)15-13-4-12-14(15)18(31)37-16(12)17(13)38-20(33)21-5-9-1-10(6-21)3-11(2-9)7-21;18-16(19,20)15(17(21,22)23,6-29(25,26)27)28-14(24)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13;1-13(2)8-10-4-3-5-11(12(10)28-13)26-6-7-27-14(15(17,18)19,16(20,21)22)9-29(23,24)25;1-2-11(5-26-6-11)7-27-9(21)3-4-10(22)28-12(13(15,16)17,14(18,19)20)8-29(23,24)25;1-4-5-2-6-8(10(21)26-9(4)6)7(5)11(22)27-12(13(15,16)17,14(18,19)20)3-28(23,24)25/h15-16,18-20,24H,5-14H2,1-4H3,(H,36,37,38);9-17H,1-8H2,(H,34,35,36);1-2,7-13H,3-6H2,(H,25,26,27);3-5H,6-9H2,1-2H3,(H,23,24,25);2-8H2,1H3,(H,23,24,25);4-9H,2-3H2,1H3,(H,23,24,25)/p-6.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 2992.55 g/mol, XLogP of 16.58, 37 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 164948178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).