(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate

C192H166F15I15O36S11 — CID 161233499

About (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate

(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate (PubChem CID 161233499) has the molecular formula C192H166F15I15O36S11 and a molecular weight of 5590.67 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
• PubChem CID: 161233499
• Molecular Formula: C192H166F15I15O36S11
• Molecular Weight: 5590.67 g/mol
• Exact Mass: 5587.35
• IUPAC Name: (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c([I+]c2ccccc2)c(C(C)C)c1.CC(CCC(=O)OC(C(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.O=C(CCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C27H36F4O8S.C22H23S.C21H28I.4C18H13S.C13H10F3I3O7S.C10H6F3I3O5S.C10H7F3I2O6S.C9H7I3O5S.C8H3F2I3O5S/c1-13(4-7-21(35)39-23(24(28)29)27(30,31)40(36,37)38)16-5-6-17-22-18(12-20(34)26(16,17)3)25(2)9-8-15(32)10-14(25)11-19(22)33;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)22-18-10-8-7-9-11-18;4*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;14-13(15,16)9(5-27(22,23)24)26-10(20)1-2-25-12(21)7-3-6(17)4-8(18)11(7)19;2*11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h13-14,16-18,22-24H,4-12H2,1-3H3,(H,36,37,38);4-17H,1-3H3;7-16H,1-6H3;4*1-13H;3-4,9H,1-2,5H2,(H,22,23,24);1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20);3-4H,1-2H2,(H,14,15,16);1-2H,(H,15,16,17)/q;6*+1;;;;;/p-6/t13?,14-,16+,17-,18-,22-,23?,25-,26+;;;;;;;;;;;/m0.........../s1
• InChIKey: UZBJLVTWJSIQCJ-ZQWWXNANSA-H
• XLogP: 49.67
• TPSA: 598.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 42
• Heavy Atoms: 269
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5590.67
LogP ≤ 5	49.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?

The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate (CID 161233499) is (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate.

What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?

The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c([I+]c2ccccc2)c(C(C)C)c1.CC(CCC(=O)OC(C(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.O=C(CCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?

The InChIKey is UZBJLVTWJSIQCJ-ZQWWXNANSA-H. The full InChI is InChI=1S/C27H36F4O8S.C22H23S.C21H28I.4C18H13S.C13H10F3I3O7S.C10H6F3I3O5S.C10H7F3I2O6S.C9H7I3O5S.C8H3F2I3O5S/c1-13(4-7-21(35)39-23(24(28)29)27(30,31)40(36,37)38)16-5-6-17-22-18(12-20(34)26(16,17)3)25(2)9-8-15(32)10-14(25)11-19(22)33;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)22-18-10-8-7-9-11-18;4*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;14-13(15,16)9(5-27(22,23)24)26-10(20)1-2-25-12(21)7-3-6(17)4-8(18)11(7)19;2*11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h13-14,16-18,22-24H,4-12H2,1-3H3,(H,36,37,38);4-17H,1-3H3;7-16H,1-6H3;4*1-13H;3-4,9H,1-2,5H2,(H,22,23,24);1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20);3-4H,1-2H2,(H,14,15,16);1-2H,(H,15,16,17)/q;6*+1;;;;;/p-6/t13?,14-,16+,17-,18-,22-,23?,25-,26+;;;;;;;;;;;/m0.........../s1.

What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?

(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate has a molecular weight of 5590.67 g/mol, XLogP of 49.67, 42 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3-tetrafluoropropane-1-sulfonate;tetrakis(5-phenyldibenzothiophen-5-ium);phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate is sourced from PubChem (CID 161233499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).