3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid

C122H151F33N3O61S14- — CID 159190852

IUPAC3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid
SMILESCC(=O)OCc1cc(C(C)=O)cc(COC(C)=O)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.COCc1cc(C(C)(C)C)cc(COC)c1OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.COCc1cc(C(C)(C)C)cc(COC)c1OC1C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C1(F)F.COCc1cc(C(C)(C)C)cc(COC)c1OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1.COCc1cc(C)cc(COC)c1OC(=O)C(F)(F)S(=O)(=O)O.COCc1cc(C)cc(COC)c1OS(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(COC)cc(C)cc1COC.Cc1cc(CO)c(O)c(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C24H31F4NO14S4.C22H31F6NO8S2.C17H16F6O11S2.C17H23F5O6S.C17H22F4NO7S2.C13H16F2O7S.C12H12F6O8S2/c1-15-7-17(11-38-3)21(18(8-15)12-39-4)42-46(34,35)23(25,26)44(30,31)29-45(32,33)24(27,28)47(36,37)43-22-19(13-40-5)9-16(2)10-20(22)14-41-6;1-19(2,3)16-10-14(12-35-4)18(15(11-16)13-36-5)37-17-6-8-29(9-7-17)38(30,31)21(25,26)20(23,24)22(27,28)39(32,33)34;1-8(24)11-4-12(6-32-9(2)25)14(13(5-11)7-33-10(3)26)34-36(30,31)17(22,23)15(18,19)16(20,21)35(27,28)29;1-15(2,3)12-6-10(8-26-4)13(11(7-12)9-27-5)28-14(16(18,19)20)17(21,22)29(23,24)25;1-15(2,3)12-6-10(8-27-4)13(11(7-12)9-28-5)29-14-16(18,19)30(23,24)22-31(25,26)17(14,20)21;1-8-4-9(6-20-2)11(10(5-8)7-21-3)22-12(16)13(14,15)23(17,18)19;1-6-2-7(4-19)9(20)8(3-6)5-26-28(24,25)12(17,18)10(13,14)11(15,16)27(21,22)23/h7-10,29H,11-14H2,1-6H3;10-11,17H,6-9,12-13H2,1-5H3,(H,32,33,34);4-5H,6-7H2,1-3H3,(H,27,28,29);6-7,14H,8-9H2,1-5H3,(H,23,24,25);6-7,14H,8-9H2,1-5H3;4-5H,6-7H2,1-3H3,(H,17,18,19);2-3,19-20H,4-5H2,1H3,(H,21,22,23)/q;;;;-1;;
InChIKeyKOBLJQBZMFJBOK-UHFFFAOYSA-N
MW3711.38 g/mol
LogP19.69
Rot. Bonds69

About 3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid

3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid (PubChem CID 159190852) has the molecular formula C122H151F33N3O61S14- and a molecular weight of 3711.38 g/mol. Its IUPAC name is 3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid
PubChem CID159190852
Molecular FormulaC122H151F33N3O61S14-
Molecular Weight3711.38 g/mol
Exact Mass3708.44
IUPAC Name3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid
SMILESCC(=O)OCc1cc(C(C)=O)cc(COC(C)=O)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.COCc1cc(C(C)(C)C)cc(COC)c1OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.COCc1cc(C(C)(C)C)cc(COC)c1OC1C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C1(F)F.COCc1cc(C(C)(C)C)cc(COC)c1OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1.COCc1cc(C)cc(COC)c1OC(=O)C(F)(F)S(=O)(=O)O.COCc1cc(C)cc(COC)c1OS(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(COC)cc(C)cc1COC.Cc1cc(CO)c(O)c(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C24H31F4NO14S4.C22H31F6NO8S2.C17H16F6O11S2.C17H23F5O6S.C17H22F4NO7S2.C13H16F2O7S.C12H12F6O8S2/c1-15-7-17(11-38-3)21(18(8-15)12-39-4)42-46(34,35)23(25,26)44(30,31)29-45(32,33)24(27,28)47(36,37)43-22-19(13-40-5)9-16(2)10-20(22)14-41-6;1-19(2,3)16-10-14(12-35-4)18(15(11-16)13-36-5)37-17-6-8-29(9-7-17)38(30,31)21(25,26)20(23,24)22(27,28)39(32,33)34;1-8(24)11-4-12(6-32-9(2)25)14(13(5-11)7-33-10(3)26)34-36(30,31)17(22,23)15(18,19)16(20,21)35(27,28)29;1-15(2,3)12-6-10(8-26-4)13(11(7-12)9-27-5)28-14(16(18,19)20)17(21,22)29(23,24)25;1-15(2,3)12-6-10(8-27-4)13(11(7-12)9-28-5)29-14-16(18,19)30(23,24)22-31(25,26)17(14,20)21;1-8-4-9(6-20-2)11(10(5-8)7-21-3)22-12(16)13(14,15)23(17,18)19;1-6-2-7(4-19)9(20)8(3-6)5-26-28(24,25)12(17,18)10(13,14)11(15,16)27(21,22)23/h7-10,29H,11-14H2,1-6H3;10-11,17H,6-9,12-13H2,1-5H3,(H,32,33,34);4-5H,6-7H2,1-3H3,(H,27,28,29);6-7,14H,8-9H2,1-5H3,(H,23,24,25);6-7,14H,8-9H2,1-5H3;4-5H,6-7H2,1-3H3,(H,17,18,19);2-3,19-20H,4-5H2,1H3,(H,21,22,23)/q;;;;-1;;
InChIKeyKOBLJQBZMFJBOK-UHFFFAOYSA-N
XLogP19.69
TPSA920.28 Ų
H-Bond Donors8
H-Bond Acceptors56
Rotatable Bonds69
Heavy Atoms233
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003711.38
LogP ≤ 519.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid (CID 159190852) is 3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid is CC(=O)OCc1cc(C(C)=O)cc(COC(C)=O)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.COCc1cc(C(C)(C)C)cc(COC)c1OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.COCc1cc(C(C)(C)C)cc(COC)c1OC1C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C1(F)F.COCc1cc(C(C)(C)C)cc(COC)c1OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1.COCc1cc(C)cc(COC)c1OC(=O)C(F)(F)S(=O)(=O)O.COCc1cc(C)cc(COC)c1OS(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(COC)cc(C)cc1COC.Cc1cc(CO)c(O)c(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid?
The InChIKey is KOBLJQBZMFJBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4NO14S4.C22H31F6NO8S2.C17H16F6O11S2.C17H23F5O6S.C17H22F4NO7S2.C13H16F2O7S.C12H12F6O8S2/c1-15-7-17(11-38-3)21(18(8-15)12-39-4)42-46(34,35)23(25,26)44(30,31)29-45(32,33)24(27,28)47(36,37)43-22-19(13-40-5)9-16(2)10-20(22)14-41-6;1-19(2,3)16-10-14(12-35-4)18(15(11-16)13-36-5)37-17-6-8-29(9-7-17)38(30,31)21(25,26)20(23,24)22(27,28)39(32,33)34;1-8(24)11-4-12(6-32-9(2)25)14(13(5-11)7-33-10(3)26)34-36(30,31)17(22,23)15(18,19)16(20,21)35(27,28)29;1-15(2,3)12-6-10(8-26-4)13(11(7-12)9-27-5)28-14(16(18,19)20)17(21,22)29(23,24)25;1-15(2,3)12-6-10(8-27-4)13(11(7-12)9-28-5)29-14-16(18,19)30(23,24)22-31(25,26)17(14,20)21;1-8-4-9(6-20-2)11(10(5-8)7-21-3)22-12(16)13(14,15)23(17,18)19;1-6-2-7(4-19)9(20)8(3-6)5-26-28(24,25)12(17,18)10(13,14)11(15,16)27(21,22)23/h7-10,29H,11-14H2,1-6H3;10-11,17H,6-9,12-13H2,1-5H3,(H,32,33,34);4-5H,6-7H2,1-3H3,(H,27,28,29);6-7,14H,8-9H2,1-5H3,(H,23,24,25);6-7,14H,8-9H2,1-5H3;4-5H,6-7H2,1-3H3,(H,17,18,19);2-3,19-20H,4-5H2,1H3,(H,21,22,23)/q;;;;-1;;.
What are the key properties of 3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid?
3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid has a molecular weight of 3711.38 g/mol, XLogP of 19.69, 69 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyl-2,6-bis(acetyloxymethyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-1,1-difluoro-2-oxoethanesulfonic acid;[2,6-bis(methoxymethyl)-4-methylphenyl] [[2,6-bis(methoxymethyl)-4-methylphenoxy]sulfonyl-difluoromethyl]sulfonylsulfamoyl-difluoromethanesulfonate;2-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;3-[4-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;5-[4-tert-butyl-2,6-bis(methoxymethyl)phenoxy]-4,4,6,6-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3-hexafluoro-3-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxysulfonyl]propane-1-sulfonic acid is sourced from PubChem (CID 159190852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).