5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide)

C228H190F12N8O90S21 — CID 158428882

IUPAC5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide)
SMILESC.C.C.C.C.C.C.C.COc1ccc(C(=O)c2ccc(Oc3c(-c4ccc(S(=O)(=O)O)cc4)c(-c4ccccc4)c(C)c(-c4ccccc4)c3-c3ccc(S(=O)(=O)O)cc3)cc2)cc1S(=O)(=O)O.COc1ccc(C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)cc4)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O.COc1ccc(C(=O)c2ccc(Oc3ccc(C)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2S(=O)(=O)O)cc1.Cc1ccc(-c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2S(=O)(=O)O)cc1.Cc1ccc(-c2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C)C5=O)cc2S(=O)(=O)O)cc1.Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2S(=O)(=O)O)cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C45H34O12S3.C33H20F6N2O8S.C33H20F6N2O7S.C30H20N2O8S.C30H28O9S2.C28H18N2O7S.C21H18O9S2.8CH4.10O3S/c1-28-40(29-9-5-3-6-10-29)42(31-15-22-36(23-16-31)58(47,48)49)45(43(41(28)30-11-7-4-8-12-30)32-17-24-37(25-18-32)59(50,51)52)57-35-20-13-33(14-21-35)44(46)34-19-26-38(56-2)39(27-34)60(53,54)55;1-16-3-8-20(9-4-16)49-25-12-7-19(15-26(25)50(46,47)48)41-29(44)22-11-6-18(14-24(22)30(41)45)31(32(34,35)36,33(37,38)39)17-5-10-21-23(13-17)28(43)40(2)27(21)42;1-16-3-5-17(6-4-16)21-12-9-20(15-26(21)49(46,47)48)41-29(44)23-11-8-19(14-25(23)30(41)45)31(32(34,35)36,33(37,38)39)18-7-10-22-24(13-18)28(43)40(2)27(22)42;1-16-3-5-17(6-4-16)21-10-7-18(13-26(21)41(37,38)39)32-29(35)23-12-9-20(15-25(23)30(32)36)40-19-8-11-22-24(14-19)28(34)31(2)27(22)33;1-19-5-10-22(11-6-19)30(2,3)23-12-16-26(28(18-23)41(35,36)37)39-24-13-7-20(8-14-24)29(31)21-9-15-25(38-4)27(17-21)40(32,33)34;1-14-3-5-15(6-4-14)17-8-7-16(13-22(17)38(35,36)37)30-27(33)20-11-9-18-23-19(26(32)29(2)25(18)31)10-12-21(24(20)23)28(30)34;1-13-3-9-18(19(11-13)31(23,24)25)30-16-7-4-14(5-8-16)21(22)15-6-10-17(29-2)20(12-15)32(26,27)28;;;;;;;;;10*1-4(2)3/h3-27H,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,37,38,39);5-18H,1-4H3,(H,32,33,34)(H,35,36,37);3-13H,1-2H3,(H,35,36,37);3-12H,1-2H3,(H,23,24,25)(H,26,27,28);8*1H4;;;;;;;;;;
InChIKeyHBKDZGDBSXWXKJ-UHFFFAOYSA-N
MW5383.38 g/mol
LogP35.48
Rot. Bonds47

About 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide)

5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide) (PubChem CID 158428882) has the molecular formula C228H190F12N8O90S21 and a molecular weight of 5383.38 g/mol. Its IUPAC name is 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide).

Molecular Properties

Compound Name5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide)
PubChem CID158428882
Molecular FormulaC228H190F12N8O90S21
Molecular Weight5383.38 g/mol
Exact Mass5378.45
IUPAC Name5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide)
SMILESC.C.C.C.C.C.C.C.COc1ccc(C(=O)c2ccc(Oc3c(-c4ccc(S(=O)(=O)O)cc4)c(-c4ccccc4)c(C)c(-c4ccccc4)c3-c3ccc(S(=O)(=O)O)cc3)cc2)cc1S(=O)(=O)O.COc1ccc(C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)cc4)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O.COc1ccc(C(=O)c2ccc(Oc3ccc(C)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2S(=O)(=O)O)cc1.Cc1ccc(-c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2S(=O)(=O)O)cc1.Cc1ccc(-c2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C)C5=O)cc2S(=O)(=O)O)cc1.Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2S(=O)(=O)O)cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C45H34O12S3.C33H20F6N2O8S.C33H20F6N2O7S.C30H20N2O8S.C30H28O9S2.C28H18N2O7S.C21H18O9S2.8CH4.10O3S/c1-28-40(29-9-5-3-6-10-29)42(31-15-22-36(23-16-31)58(47,48)49)45(43(41(28)30-11-7-4-8-12-30)32-17-24-37(25-18-32)59(50,51)52)57-35-20-13-33(14-21-35)44(46)34-19-26-38(56-2)39(27-34)60(53,54)55;1-16-3-8-20(9-4-16)49-25-12-7-19(15-26(25)50(46,47)48)41-29(44)22-11-6-18(14-24(22)30(41)45)31(32(34,35)36,33(37,38)39)17-5-10-21-23(13-17)28(43)40(2)27(21)42;1-16-3-5-17(6-4-16)21-12-9-20(15-26(21)49(46,47)48)41-29(44)23-11-8-19(14-25(23)30(41)45)31(32(34,35)36,33(37,38)39)18-7-10-22-24(13-18)28(43)40(2)27(22)42;1-16-3-5-17(6-4-16)21-10-7-18(13-26(21)41(37,38)39)32-29(35)23-12-9-20(15-25(23)30(32)36)40-19-8-11-22-24(14-19)28(34)31(2)27(22)33;1-19-5-10-22(11-6-19)30(2,3)23-12-16-26(28(18-23)41(35,36)37)39-24-13-7-20(8-14-24)29(31)21-9-15-25(38-4)27(17-21)40(32,33)34;1-14-3-5-15(6-4-14)17-8-7-16(13-22(17)38(35,36)37)30-27(33)20-11-9-18-23-19(26(32)29(2)25(18)31)10-12-21(24(20)23)28(30)34;1-13-3-9-18(19(11-13)31(23,24)25)30-16-7-4-14(5-8-16)21(22)15-6-10-17(29-2)20(12-15)32(26,27)28;;;;;;;;;10*1-4(2)3/h3-27H,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,37,38,39);5-18H,1-4H3,(H,32,33,34)(H,35,36,37);3-13H,1-2H3,(H,35,36,37);3-12H,1-2H3,(H,23,24,25)(H,26,27,28);8*1H4;;;;;;;;;;
InChIKeyHBKDZGDBSXWXKJ-UHFFFAOYSA-N
XLogP35.48
TPSA1534.26 Ų
H-Bond Donors11
H-Bond Acceptors79
Rotatable Bonds47
Heavy Atoms359
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005383.38
LogP ≤ 535.48
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1079

Analyze 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide) with MolForge

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Related Compounds

CID 158221493
CID 158221493
Bis(4-phenoxyphenyl)methanone;5-[1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carbonyl]-2-(4-phenoxyphenyl)isoindole-1,3-dione;5-[2-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-phenoxyphenyl)isoindole-1,3-dione;5-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione;5-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)isoindole-1,3-dione;5-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]sulfonyl-2-(4-phenoxyphenyl)isoindole-1,3-dione;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone;1-phenoxy-4-(4-phenoxyphenyl)sulfonylbenzene
CID 158692870
Tris(4-[4-(2,4-dimethylphenyl)-3-methylphenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone);5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-methyl-5-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione;2-methyl-5-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonylisoindole-1,3-dione
CID 161007389
CID 161087093
CID 161087093

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide)?
The IUPAC name of 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide) (CID 158428882) is 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide).
What is the SMILES notation for 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide)?
The canonical SMILES for 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide) is C.C.C.C.C.C.C.C.COc1ccc(C(=O)c2ccc(Oc3c(-c4ccc(S(=O)(=O)O)cc4)c(-c4ccccc4)c(C)c(-c4ccccc4)c3-c3ccc(S(=O)(=O)O)cc3)cc2)cc1S(=O)(=O)O.COc1ccc(C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)cc4)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O.COc1ccc(C(=O)c2ccc(Oc3ccc(C)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2S(=O)(=O)O)cc1.Cc1ccc(-c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2S(=O)(=O)O)cc1.Cc1ccc(-c2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C)C5=O)cc2S(=O)(=O)O)cc1.Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2S(=O)(=O)O)cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide)?
The InChIKey is HBKDZGDBSXWXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34O12S3.C33H20F6N2O8S.C33H20F6N2O7S.C30H20N2O8S.C30H28O9S2.C28H18N2O7S.C21H18O9S2.8CH4.10O3S/c1-28-40(29-9-5-3-6-10-29)42(31-15-22-36(23-16-31)58(47,48)49)45(43(41(28)30-11-7-4-8-12-30)32-17-24-37(25-18-32)59(50,51)52)57-35-20-13-33(14-21-35)44(46)34-19-26-38(56-2)39(27-34)60(53,54)55;1-16-3-8-20(9-4-16)49-25-12-7-19(15-26(25)50(46,47)48)41-29(44)22-11-6-18(14-24(22)30(41)45)31(32(34,35)36,33(37,38)39)17-5-10-21-23(13-17)28(43)40(2)27(21)42;1-16-3-5-17(6-4-16)21-12-9-20(15-26(21)49(46,47)48)41-29(44)23-11-8-19(14-25(23)30(41)45)31(32(34,35)36,33(37,38)39)18-7-10-22-24(13-18)28(43)40(2)27(22)42;1-16-3-5-17(6-4-16)21-10-7-18(13-26(21)41(37,38)39)32-29(35)23-12-9-20(15-25(23)30(32)36)40-19-8-11-22-24(14-19)28(34)31(2)27(22)33;1-19-5-10-22(11-6-19)30(2,3)23-12-16-26(28(18-23)41(35,36)37)39-24-13-7-20(8-14-24)29(31)21-9-15-25(38-4)27(17-21)40(32,33)34;1-14-3-5-15(6-4-14)17-8-7-16(13-22(17)38(35,36)37)30-27(33)20-11-9-18-23-19(26(32)29(2)25(18)31)10-12-21(24(20)23)28(30)34;1-13-3-9-18(19(11-13)31(23,24)25)30-16-7-4-14(5-8-16)21(22)15-6-10-17(29-2)20(12-15)32(26,27)28;;;;;;;;;10*1-4(2)3/h3-27H,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,37,38,39);5-18H,1-4H3,(H,32,33,34)(H,35,36,37);3-13H,1-2H3,(H,35,36,37);3-12H,1-2H3,(H,23,24,25)(H,26,27,28);8*1H4;;;;;;;;;;.
What are the key properties of 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide)?
5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide) has a molecular weight of 5383.38 g/mol, XLogP of 35.48, 47 rotatable bonds, 11 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid;5-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;methane;2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid;2-methoxy-5-[4-[4-[2-(4-methylphenyl)propan-2-yl]-2-sulfophenoxy]benzoyl]benzenesulfonic acid;2-[4-(4-methoxy-3-sulfobenzoyl)phenoxy]-5-methylbenzenesulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(4-methylphenyl)-5-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzenesulfonic acid;decakis(sulfur trioxide) is sourced from PubChem (CID 158428882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).