bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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

C111H132F12I5O16S3+ — CID 158057951

About bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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

bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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 (PubChem CID 158057951) has the molecular formula C111H132F12I5O16S3+ and a molecular weight of 2680.96 g/mol. Its IUPAC name is bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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.

Molecular Properties

• Compound Name: bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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
• PubChem CID: 158057951
• Molecular Formula: C111H132F12I5O16S3+
• Molecular Weight: 2680.96 g/mol
• Exact Mass: 2679.37
• IUPAC Name: bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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
• SMILES: CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(OC(C(C)(F)F)C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.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.CC(OC(=O)CCCOC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C30H34F5OS.C27H35F5O8S.2C20H26I.C14H13F2I3O7S/c1-27(2,3)20-8-14-23(15-9-20)37(24-16-10-21(11-17-24)28(4,5)6)25-18-12-22(13-19-25)36-26(29(7,31)32)30(33,34)35;1-13(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;2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-7(14(15,16)27(22,23)24)26-11(20)3-2-4-25-13(21)9-5-8(17)6-10(18)12(9)19/h8-19,26H,1-7H3;13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39);2*7-14H,1-6H3;5-7H,2-4H2,1H3,(H,22,23,24)/q+1;;2*+1;/p-2/t;13?,14-,16+,17-,18-,22-,23?,24-,25+;;;/m.0.../s1
• InChIKey: FKHJRLMTYPSANB-DWQZHUBMSA-L
• XLogP: 22.27
• TPSA: 253.74 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2680.96
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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?

The IUPAC name of bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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 (CID 158057951) is bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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.

What is the SMILES notation for bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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?

The canonical SMILES for bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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 is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(OC(C(C)(F)F)C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.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.CC(OC(=O)CCCOC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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?

The InChIKey is FKHJRLMTYPSANB-DWQZHUBMSA-L. The full InChI is InChI=1S/C30H34F5OS.C27H35F5O8S.2C20H26I.C14H13F2I3O7S/c1-27(2,3)20-8-14-23(15-9-20)37(24-16-10-21(11-17-24)28(4,5)6)25-18-12-22(13-19-25)36-26(29(7,31)32)30(33,34)35;1-13(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;2*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-7(14(15,16)27(22,23)24)26-11(20)3-2-4-25-13(21)9-5-8(17)6-10(18)12(9)19/h8-19,26H,1-7H3;13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39);2*7-14H,1-6H3;5-7H,2-4H2,1H3,(H,22,23,24)/q+1;;2*+1;/p-2/t;13?,14-,16+,17-,18-,22-,23?,24-,25+;;;/m.0.../s1.

What are the key properties of bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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?

bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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 has a molecular weight of 2680.96 g/mol, XLogP of 22.27, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;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 is sourced from PubChem (CID 158057951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).