2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide)

C239H155F21N14O71S13 — CID 161087093

IUPAC2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide)
SMILESCc1ccc(-c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5c(S(=O)(=O)O)c4c3=O)cc2C(F)(F)F)c(C)c1.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(C2(c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)c3ccccc3-c3ccc(S(=O)(=O)O)cc32)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.Cc1cccc(Oc2ccc(C(C)(C)c3ccc(Oc4cccc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(C)C7=O)c4)cc3)cc2S(=O)(=O)O)c1.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/C46H28F6N2O7S.C43H32N2O9S.C33H20F6N2O8S.C33H20F6N2O7S.C30H20N2O8S.C28H18N2O7S.C26H17F3N2O7S.6O3S/c1-24-7-9-25(10-8-24)43(37-6-4-3-5-31(37)32-20-17-30(23-38(32)43)62(59,60)61)26-11-15-29(16-12-26)54-41(57)34-19-14-28(22-36(34)42(54)58)44(45(47,48)49,46(50,51)52)27-13-18-33-35(21-27)40(56)53(2)39(33)55;1-24-7-5-9-29(21-24)54-35-20-13-26(22-36(35)55(50,51)52)43(2,3)25-11-14-28(15-12-25)53-30-10-6-8-27(23-30)45-41(48)33-18-16-31-37-32(40(47)44(4)39(31)46)17-19-34(38(33)37)42(45)49;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;1-14-3-5-15(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;1-11-4-6-14(12(2)8-11)15-7-5-13(9-18(15)26(27,28)29)31-23(33)17-10-16-19(24(34)30(3)22(16)32)21(39(36,37)38)20(17)25(31)35;6*1-4(2)3/h3-23H,1-2H3,(H,59,60,61);5-23H,1-4H3,(H,50,51,52);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,37,38,39);3-13H,1-2H3,(H,35,36,37);4-10H,1-3H3,(H,36,37,38);;;;;;
InChIKeyUGRAMZVZILMINB-UHFFFAOYSA-N
MW5174.73 g/mol
LogP35.97
Rot. Bonds36

About 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide)

2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide) (PubChem CID 161087093) has the molecular formula C239H155F21N14O71S13 and a molecular weight of 5174.73 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide).

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide)
PubChem CID161087093
Molecular FormulaC239H155F21N14O71S13
Molecular Weight5174.73 g/mol
Exact Mass5170.50
IUPAC Name2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide)
SMILESCc1ccc(-c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5c(S(=O)(=O)O)c4c3=O)cc2C(F)(F)F)c(C)c1.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(C2(c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)c3ccccc3-c3ccc(S(=O)(=O)O)cc32)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.Cc1cccc(Oc2ccc(C(C)(C)c3ccc(Oc4cccc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(C)C7=O)c4)cc3)cc2S(=O)(=O)O)c1.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/C46H28F6N2O7S.C43H32N2O9S.C33H20F6N2O8S.C33H20F6N2O7S.C30H20N2O8S.C28H18N2O7S.C26H17F3N2O7S.6O3S/c1-24-7-9-25(10-8-24)43(37-6-4-3-5-31(37)32-20-17-30(23-38(32)43)62(59,60)61)26-11-15-29(16-12-26)54-41(57)34-19-14-28(22-36(34)42(54)58)44(45(47,48)49,46(50,51)52)27-13-18-33-35(21-27)40(56)53(2)39(33)55;1-24-7-5-9-29(21-24)54-35-20-13-26(22-36(35)55(50,51)52)43(2,3)25-11-14-28(15-12-25)53-30-10-6-8-27(23-30)45-41(48)33-18-16-31-37-32(40(47)44(4)39(31)46)17-19-34(38(33)37)42(45)49;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;1-14-3-5-15(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;1-11-4-6-14(12(2)8-11)15-7-5-13(9-18(15)26(27,28)29)31-23(33)17-10-16-19(24(34)30(3)22(16)32)21(39(36,37)38)20(17)25(31)35;6*1-4(2)3/h3-23H,1-2H3,(H,59,60,61);5-23H,1-4H3,(H,50,51,52);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,37,38,39);3-13H,1-2H3,(H,35,36,37);4-10H,1-3H3,(H,36,37,38);;;;;;
InChIKeyUGRAMZVZILMINB-UHFFFAOYSA-N
XLogP35.97
TPSA1251.47 Ų
H-Bond Donors7
H-Bond Acceptors66
Rotatable Bonds36
Heavy Atoms358
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005174.73
LogP ≤ 535.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1066

Analyze 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide) with MolForge

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What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide)?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide) (CID 161087093) is 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide).
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide)?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide) is Cc1ccc(-c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5c(S(=O)(=O)O)c4c3=O)cc2C(F)(F)F)c(C)c1.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(C2(c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)c3ccccc3-c3ccc(S(=O)(=O)O)cc32)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.Cc1cccc(Oc2ccc(C(C)(C)c3ccc(Oc4cccc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(C)C7=O)c4)cc3)cc2S(=O)(=O)O)c1.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 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide)?
The InChIKey is UGRAMZVZILMINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28F6N2O7S.C43H32N2O9S.C33H20F6N2O8S.C33H20F6N2O7S.C30H20N2O8S.C28H18N2O7S.C26H17F3N2O7S.6O3S/c1-24-7-9-25(10-8-24)43(37-6-4-3-5-31(37)32-20-17-30(23-38(32)43)62(59,60)61)26-11-15-29(16-12-26)54-41(57)34-19-14-28(22-36(34)42(54)58)44(45(47,48)49,46(50,51)52)27-13-18-33-35(21-27)40(56)53(2)39(33)55;1-24-7-5-9-29(21-24)54-35-20-13-26(22-36(35)55(50,51)52)43(2,3)25-11-14-28(15-12-25)53-30-10-6-8-27(23-30)45-41(48)33-18-16-31-37-32(40(47)44(4)39(31)46)17-19-34(38(33)37)42(45)49;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;1-14-3-5-15(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;1-11-4-6-14(12(2)8-11)15-7-5-13(9-18(15)26(27,28)29)31-23(33)17-10-16-19(24(34)30(3)22(16)32)21(39(36,37)38)20(17)25(31)35;6*1-4(2)3/h3-23H,1-2H3,(H,59,60,61);5-23H,1-4H3,(H,50,51,52);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,46,47,48);3-15H,1-2H3,(H,37,38,39);3-13H,1-2H3,(H,35,36,37);4-10H,1-3H3,(H,36,37,38);;;;;;.
What are the key properties of 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide)?
2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide) has a molecular weight of 5174.73 g/mol, XLogP of 35.97, 36 rotatable bonds, 7 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-sulfonic 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-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;9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-2-sulfonic acid;5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]-2-(4-methylphenyl)benzenesulfonic acid;2-(3-methylphenoxy)-5-[2-[4-[3-(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)phenoxy]phenyl]propan-2-yl]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;hexakis(sulfur trioxide) is sourced from PubChem (CID 161087093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).