(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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate

C106H105F10I7O18S5 — CID 163819355

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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate

(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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate (PubChem CID 163819355) has the molecular formula C106H105F10I7O18S5 and a molecular weight of 2905.63 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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate.

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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
• PubChem CID: 163819355
• Molecular Formula: C106H105F10I7O18S5
• Molecular Weight: 2905.63 g/mol
• Exact Mass: 2903.91
• 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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
• 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)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(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C27H35F5O8S.C22H23S.C21H28I.C18H13S.C10H6F3I3O5S.C8H3F2I3O5S/c1-13(4-7-21(36)40-23(26(28,29)30)27(31,32)41(37,38)39)16-5-6-17-22-18(12-20(35)25(16,17)3)24(2)9-8-15(33)10-14(24)11-19(22)34;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;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39);4-17H,1-3H3;7-16H,1-6H3;1-13H;1-2,7H,3H2,(H,18,19,20);1-2H,(H,15,16,17)/q;3*+1;;/p-3/t13?,14-,16+,17-,18-,22-,23?,24-,25+;;;;;/m0...../s1
• InChIKey: NUBQLCRXYXVPAK-DZXZHGRASA-K
• XLogP: 25.27
• TPSA: 301.71 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2905.63
LogP ≤ 5	25.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate (CID 163819355) 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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate.

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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate 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)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(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

The InChIKey is NUBQLCRXYXVPAK-DZXZHGRASA-K. The full InChI is InChI=1S/C27H35F5O8S.C22H23S.C21H28I.C18H13S.C10H6F3I3O5S.C8H3F2I3O5S/c1-13(4-7-21(36)40-23(26(28,29)30)27(31,32)41(37,38)39)16-5-6-17-22-18(12-20(35)25(16,17)3)24(2)9-8-15(33)10-14(24)11-19(22)34;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;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39);4-17H,1-3H3;7-16H,1-6H3;1-13H;1-2,7H,3H2,(H,18,19,20);1-2H,(H,15,16,17)/q;3*+1;;/p-3/t13?,14-,16+,17-,18-,22-,23?,24-,25+;;;;;/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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

(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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate has a molecular weight of 2905.63 g/mol, XLogP of 25.27, 23 rotatable bonds, 0 hydrogen bond donors, and 18 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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 163819355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).