2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate

C176H211F2O76S9-9 — CID 158267588

IUPAC2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate
SMILESCCC(Cc1c(C)cc(C)c(O)c1C)C(=O)OCCS(=O)(=O)[O-].Cc1c(C)c(C)c(C(=O)O/C=C/C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC#CC(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CCCCC2)c(C(=O)OCCS(=O)(=O)[O-])c1C.Cc1c(C)c(C)c(C(=O)OCCC(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C
InChIInChI=1S/C25H30F2O9S.C22H28O9S.C21H28O9S.C21H22O9S.C20H28O7S.C17H22O9S.C17H20O9S.C17H18O9S.C16H24O6S/c1-12-13(2)15(4)19(18(14(12)3)20(28)29)21(30)36-24-8-16-5-17(9-24)7-23(6-16,10-24)22(31)35-11-25(26,27)37(32,33)34;1-10-11(2)13(4)19(18(12(10)3)20(23)24)22(26)31-17-9-14-7-15(17)8-16(14)21(25)30-5-6-32(27,28)29;2*1-11-12(2)14(4)18(17(13(11)3)19(22)23)21(25)30-16-7-5-15(6-8-16)20(24)29-9-10-31(26,27)28;1-12-13(2)15(4)18(20(22)27-16-8-6-5-7-9-16)17(14(12)3)19(21)26-10-11-28(23,24)25;3*1-9-10(2)12(4)15(14(11(9)3)16(19)20)17(21)26-6-5-13(18)25-7-8-27(22,23)24;1-5-13(16(18)22-6-7-23(19,20)21)9-14-10(2)8-11(3)15(17)12(14)4/h16-17H,5-11H2,1-4H3,(H,28,29)(H,32,33,34);14-17H,5-9H2,1-4H3,(H,23,24)(H,27,28,29);15-16H,5-10H2,1-4H3,(H,22,23)(H,26,27,28);5-8H,9-10H2,1-4H3,(H,22,23)(H,26,27,28);16H,5-11H2,1-4H3,(H,23,24,25);5-8H2,1-4H3,(H,19,20)(H,22,23,24);5-6H,7-8H2,1-4H3,(H,19,20)(H,22,23,24);7-8H2,1-4H3,(H,19,20)(H,22,23,24);8,13,17H,5-7,9H2,1-4H3,(H,19,20,21)/p-9/b;;;;;;6-5+;;
InChIKeyGIQIBWCHNBPKCU-GZGWQJMNSA-E
MW3869.15 g/mol
LogP19.58
Rot. Bonds61

About 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate

2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate (PubChem CID 158267588) has the molecular formula C176H211F2O76S9-9 and a molecular weight of 3869.15 g/mol. Its IUPAC name is 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate.

Molecular Properties

Compound Name2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate
PubChem CID158267588
Molecular FormulaC176H211F2O76S9-9
Molecular Weight3869.15 g/mol
Exact Mass3866.01
IUPAC Name2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate
SMILESCCC(Cc1c(C)cc(C)c(O)c1C)C(=O)OCCS(=O)(=O)[O-].Cc1c(C)c(C)c(C(=O)O/C=C/C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC#CC(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CCCCC2)c(C(=O)OCCS(=O)(=O)[O-])c1C.Cc1c(C)c(C)c(C(=O)OCCC(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C
InChIInChI=1S/C25H30F2O9S.C22H28O9S.C21H28O9S.C21H22O9S.C20H28O7S.C17H22O9S.C17H20O9S.C17H18O9S.C16H24O6S/c1-12-13(2)15(4)19(18(14(12)3)20(28)29)21(30)36-24-8-16-5-17(9-24)7-23(6-16,10-24)22(31)35-11-25(26,27)37(32,33)34;1-10-11(2)13(4)19(18(12(10)3)20(23)24)22(26)31-17-9-14-7-15(17)8-16(14)21(25)30-5-6-32(27,28)29;2*1-11-12(2)14(4)18(17(13(11)3)19(22)23)21(25)30-16-7-5-15(6-8-16)20(24)29-9-10-31(26,27)28;1-12-13(2)15(4)18(20(22)27-16-8-6-5-7-9-16)17(14(12)3)19(21)26-10-11-28(23,24)25;3*1-9-10(2)12(4)15(14(11(9)3)16(19)20)17(21)26-6-5-13(18)25-7-8-27(22,23)24;1-5-13(16(18)22-6-7-23(19,20)21)9-14-10(2)8-11(3)15(17)12(14)4/h16-17H,5-11H2,1-4H3,(H,28,29)(H,32,33,34);14-17H,5-9H2,1-4H3,(H,23,24)(H,27,28,29);15-16H,5-10H2,1-4H3,(H,22,23)(H,26,27,28);5-8H,9-10H2,1-4H3,(H,22,23)(H,26,27,28);16H,5-11H2,1-4H3,(H,23,24,25);5-8H2,1-4H3,(H,19,20)(H,22,23,24);5-6H,7-8H2,1-4H3,(H,19,20)(H,22,23,24);7-8H2,1-4H3,(H,19,20)(H,22,23,24);8,13,17H,5-7,9H2,1-4H3,(H,19,20,21)/p-9/b;;;;;;6-5+;;
InChIKeyGIQIBWCHNBPKCU-GZGWQJMNSA-E
XLogP19.58
TPSA1243.23 Ų
H-Bond Donors8
H-Bond Acceptors69
Rotatable Bonds61
Heavy Atoms263
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003869.15
LogP ≤ 519.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1069

Analyze 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate with MolForge

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Related Compounds

2-[3-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate
CID 157080514
CID 157086874
CID 157086874
CID 157090263
CID 157090263
CID 157177008
CID 157177008
CID 157190938
CID 157190938
CID 157248984
CID 157248984
2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 157264149
CID 157279891
CID 157279891
CID 157295995
CID 157295995
1,1-Difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate
CID 157304814
3,3,3-Trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-prop-2-enoyloxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 157311778
1,1-Difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxycarbonyloxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate)
CID 157312177

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate?
The IUPAC name of 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate (CID 158267588) is 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate.
What is the SMILES notation for 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate?
The canonical SMILES for 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate is CCC(Cc1c(C)cc(C)c(O)c1C)C(=O)OCCS(=O)(=O)[O-].Cc1c(C)c(C)c(C(=O)O/C=C/C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC#CC(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)OC2CCCCC2)c(C(=O)OCCS(=O)(=O)[O-])c1C.Cc1c(C)c(C)c(C(=O)OCCC(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C.Cc1c(C)c(C)c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C.
What is the InChIKey of 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate?
The InChIKey is GIQIBWCHNBPKCU-GZGWQJMNSA-E. The full InChI is InChI=1S/C25H30F2O9S.C22H28O9S.C21H28O9S.C21H22O9S.C20H28O7S.C17H22O9S.C17H20O9S.C17H18O9S.C16H24O6S/c1-12-13(2)15(4)19(18(14(12)3)20(28)29)21(30)36-24-8-16-5-17(9-24)7-23(6-16,10-24)22(31)35-11-25(26,27)37(32,33)34;1-10-11(2)13(4)19(18(12(10)3)20(23)24)22(26)31-17-9-14-7-15(17)8-16(14)21(25)30-5-6-32(27,28)29;2*1-11-12(2)14(4)18(17(13(11)3)19(22)23)21(25)30-16-7-5-15(6-8-16)20(24)29-9-10-31(26,27)28;1-12-13(2)15(4)18(20(22)27-16-8-6-5-7-9-16)17(14(12)3)19(21)26-10-11-28(23,24)25;3*1-9-10(2)12(4)15(14(11(9)3)16(19)20)17(21)26-6-5-13(18)25-7-8-27(22,23)24;1-5-13(16(18)22-6-7-23(19,20)21)9-14-10(2)8-11(3)15(17)12(14)4/h16-17H,5-11H2,1-4H3,(H,28,29)(H,32,33,34);14-17H,5-9H2,1-4H3,(H,23,24)(H,27,28,29);15-16H,5-10H2,1-4H3,(H,22,23)(H,26,27,28);5-8H,9-10H2,1-4H3,(H,22,23)(H,26,27,28);16H,5-11H2,1-4H3,(H,23,24,25);5-8H2,1-4H3,(H,19,20)(H,22,23,24);5-6H,7-8H2,1-4H3,(H,19,20)(H,22,23,24);7-8H2,1-4H3,(H,19,20)(H,22,23,24);8,13,17H,5-7,9H2,1-4H3,(H,19,20,21)/p-9/b;;;;;;6-5+;;.
What are the key properties of 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate?
2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate has a molecular weight of 3869.15 g/mol, XLogP of 19.58, 61 rotatable bonds, 8 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate is sourced from PubChem (CID 158267588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).