2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate

C146H176F36N2O70S14-12 — CID 164960109

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate
SMILESCC(F)(C(F)(F)C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC1(C)C2CCC1(CS(=O)(=O)OCC(F)(F)S(=O)(=O)[O-])C(=O)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[C@]12CCC(=O)CC1CC(=O)C1C2CC(=O)[C@]2(C)C(CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])CCC12.O=C(CCC(F)(F)C(F)(F)S(=O)(=O)[O-])OC1CC2OC1C1C(=O)OCC21.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(N1CCC2CCCCC2C1)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(O)cc1.O=C1C2CC3CC1CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2CC3CC1CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OCC2C3CC(OC(=O)C(F)(F)S(=O)(=O)[O-])C(O3)C12.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H34F4O8S.C15H18F4O7S.C15H18F4O6S.C14H20F2O4S.C13H14F4O8S.C12H18F2O7S2.C11H17F2NO4S.C10H10F2O8S.C10H16O4S.C9H8F2O6S.C6H11F2NO5S2.C5H4F8O3S/c1-23-8-7-16(31)11-15(23)12-19(32)22-17-5-3-14(24(17,2)20(33)13-18(22)23)4-6-21(34)38-10-9-25(27,28)26(29,30)39(35,36)37;16-14(17,15(18,19)27(22,23)24)1-2-25-12(21)13-5-8-3-9(6-13)11(20)26-10(4-8)7-13;16-14(17,15(18,19)26(22,23)24)1-2-25-12(21)13-5-8-3-9(6-13)11(20)10(4-8)7-13;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;14-12(15,13(16,17)26(20,21)22)2-1-8(18)24-7-3-6-5-4-23-11(19)9(5)10(7)25-6;1-10(2)8-3-4-11(10,9(15)5-8)7-22(16,17)21-6-12(13,14)23(18,19)20;12-11(13,19(16,17)18)10(15)14-6-5-8-3-1-2-4-9(8)7-14;11-10(12,21(15,16)17)9(14)20-5-1-4-3-2-18-8(13)6(3)7(5)19-4;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-9(11,18(14,15)16)5-17-8(13)6-1-3-7(12)4-2-6;7-6(8,16(12,13)14)15(10,11)9-4-2-1-3-5-9;1-2(6,3(7,8)4(9,10)11)5(12,13)17(14,15)16/h14-15,17-18,22H,3-13H2,1-2H3,(H,35,36,37);8-10H,1-7H2,(H,22,23,24);8-10H,1-7H2,(H,22,23,24);9-11H,1-8H2,(H,18,19,20);5-7,9-10H,1-4H2,(H,20,21,22);8H,3-7H2,1-2H3,(H,18,19,20);8-9H,1-7H2,(H,16,17,18);3-7H,1-2H2,(H,15,16,17);7H,3-6H2,1-2H3,(H,12,13,14);1-4,12H,5H2,(H,14,15,16);1-5H2,(H,12,13,14);1H3,(H,14,15,16)/p-12/t14?,15?,17?,18?,22?,23-,24+;;;;;;;;;;;/m0.........../s1
InChIKeyBSKCYXWPIAICSX-LSTMVDEBSA-B
MW4211.82 g/mol
LogP15.65
Rot. Bonds54

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate (PubChem CID 164960109) has the molecular formula C146H176F36N2O70S14-12 and a molecular weight of 4211.82 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate
PubChem CID164960109
Molecular FormulaC146H176F36N2O70S14-12
Molecular Weight4211.82 g/mol
Exact Mass4208.59
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate
SMILESCC(F)(C(F)(F)C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC1(C)C2CCC1(CS(=O)(=O)OCC(F)(F)S(=O)(=O)[O-])C(=O)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[C@]12CCC(=O)CC1CC(=O)C1C2CC(=O)[C@]2(C)C(CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])CCC12.O=C(CCC(F)(F)C(F)(F)S(=O)(=O)[O-])OC1CC2OC1C1C(=O)OCC21.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(N1CCC2CCCCC2C1)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(O)cc1.O=C1C2CC3CC1CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2CC3CC1CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OCC2C3CC(OC(=O)C(F)(F)S(=O)(=O)[O-])C(O3)C12.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H34F4O8S.C15H18F4O7S.C15H18F4O6S.C14H20F2O4S.C13H14F4O8S.C12H18F2O7S2.C11H17F2NO4S.C10H10F2O8S.C10H16O4S.C9H8F2O6S.C6H11F2NO5S2.C5H4F8O3S/c1-23-8-7-16(31)11-15(23)12-19(32)22-17-5-3-14(24(17,2)20(33)13-18(22)23)4-6-21(34)38-10-9-25(27,28)26(29,30)39(35,36)37;16-14(17,15(18,19)27(22,23)24)1-2-25-12(21)13-5-8-3-9(6-13)11(20)26-10(4-8)7-13;16-14(17,15(18,19)26(22,23)24)1-2-25-12(21)13-5-8-3-9(6-13)11(20)10(4-8)7-13;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;14-12(15,13(16,17)26(20,21)22)2-1-8(18)24-7-3-6-5-4-23-11(19)9(5)10(7)25-6;1-10(2)8-3-4-11(10,9(15)5-8)7-22(16,17)21-6-12(13,14)23(18,19)20;12-11(13,19(16,17)18)10(15)14-6-5-8-3-1-2-4-9(8)7-14;11-10(12,21(15,16)17)9(14)20-5-1-4-3-2-18-8(13)6(3)7(5)19-4;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-9(11,18(14,15)16)5-17-8(13)6-1-3-7(12)4-2-6;7-6(8,16(12,13)14)15(10,11)9-4-2-1-3-5-9;1-2(6,3(7,8)4(9,10)11)5(12,13)17(14,15)16/h14-15,17-18,22H,3-13H2,1-2H3,(H,35,36,37);8-10H,1-7H2,(H,22,23,24);8-10H,1-7H2,(H,22,23,24);9-11H,1-8H2,(H,18,19,20);5-7,9-10H,1-4H2,(H,20,21,22);8H,3-7H2,1-2H3,(H,18,19,20);8-9H,1-7H2,(H,16,17,18);3-7H,1-2H2,(H,15,16,17);7H,3-6H2,1-2H3,(H,12,13,14);1-4,12H,5H2,(H,14,15,16);1-5H2,(H,12,13,14);1H3,(H,14,15,16)/p-12/t14?,15?,17?,18?,22?,23-,24+;;;;;;;;;;;/m0.........../s1
InChIKeyBSKCYXWPIAICSX-LSTMVDEBSA-B
XLogP15.65
TPSA1182.34 Ų
H-Bond Donors1
H-Bond Acceptors70
Rotatable Bonds54
Heavy Atoms268
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004211.82
LogP ≤ 515.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1070

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate (CID 164960109) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate is CC(F)(C(F)(F)C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC1(C)C2CCC1(CS(=O)(=O)OCC(F)(F)S(=O)(=O)[O-])C(=O)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[C@]12CCC(=O)CC1CC(=O)C1C2CC(=O)[C@]2(C)C(CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])CCC12.O=C(CCC(F)(F)C(F)(F)S(=O)(=O)[O-])OC1CC2OC1C1C(=O)OCC21.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(N1CCC2CCCCC2C1)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(O)cc1.O=C1C2CC3CC1CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2CC3CC1CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OCC2C3CC(OC(=O)C(F)(F)S(=O)(=O)[O-])C(O3)C12.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate?
The InChIKey is BSKCYXWPIAICSX-LSTMVDEBSA-B. The full InChI is InChI=1S/C26H34F4O8S.C15H18F4O7S.C15H18F4O6S.C14H20F2O4S.C13H14F4O8S.C12H18F2O7S2.C11H17F2NO4S.C10H10F2O8S.C10H16O4S.C9H8F2O6S.C6H11F2NO5S2.C5H4F8O3S/c1-23-8-7-16(31)11-15(23)12-19(32)22-17-5-3-14(24(17,2)20(33)13-18(22)23)4-6-21(34)38-10-9-25(27,28)26(29,30)39(35,36)37;16-14(17,15(18,19)27(22,23)24)1-2-25-12(21)13-5-8-3-9(6-13)11(20)26-10(4-8)7-13;16-14(17,15(18,19)26(22,23)24)1-2-25-12(21)13-5-8-3-9(6-13)11(20)10(4-8)7-13;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;14-12(15,13(16,17)26(20,21)22)2-1-8(18)24-7-3-6-5-4-23-11(19)9(5)10(7)25-6;1-10(2)8-3-4-11(10,9(15)5-8)7-22(16,17)21-6-12(13,14)23(18,19)20;12-11(13,19(16,17)18)10(15)14-6-5-8-3-1-2-4-9(8)7-14;11-10(12,21(15,16)17)9(14)20-5-1-4-3-2-18-8(13)6(3)7(5)19-4;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-9(11,18(14,15)16)5-17-8(13)6-1-3-7(12)4-2-6;7-6(8,16(12,13)14)15(10,11)9-4-2-1-3-5-9;1-2(6,3(7,8)4(9,10)11)5(12,13)17(14,15)16/h14-15,17-18,22H,3-13H2,1-2H3,(H,35,36,37);8-10H,1-7H2,(H,22,23,24);8-10H,1-7H2,(H,22,23,24);9-11H,1-8H2,(H,18,19,20);5-7,9-10H,1-4H2,(H,20,21,22);8H,3-7H2,1-2H3,(H,18,19,20);8-9H,1-7H2,(H,16,17,18);3-7H,1-2H2,(H,15,16,17);7H,3-6H2,1-2H3,(H,12,13,14);1-4,12H,5H2,(H,14,15,16);1-5H2,(H,12,13,14);1H3,(H,14,15,16)/p-12/t14?,15?,17?,18?,22?,23-,24+;;;;;;;;;;;/m0.........../s1.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate has a molecular weight of 4211.82 g/mol, XLogP of 15.65, 54 rotatable bonds, 1 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonate;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;1,1-difluoro-2-(4-hydroxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]ethanesulfonate;difluoro(piperidin-1-ylsulfonyl)methanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,1-difluoroethanesulfonate;4-[3-[(10S,13R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-5-oxo-5-[(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]pentane-1-sulfonate is sourced from PubChem (CID 164960109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).