1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium)

C116H117F12I3O24S5 — CID 158840501

IUPAC1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium)
SMILESCC(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(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)c1c(I)ccc(I)c1O)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/2C27H35F5O8S.2C18H13S.C14H14F2I2O8S.C12H10I/c2*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*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(14(15,16)27(22,23)24)26-10(19)3-2-6-25-13(21)11-8(17)4-5-9(18)12(11)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2*13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39);2*1-13H;4-5,7,20H,2-3,6H2,1H3,(H,22,23,24);1-10H/q;;2*+1;;+1/p-3/t2*13?,14-,16+,17-,18-,22-,23?,24-,25+;;;;/m00..../s1
InChIKeyIYEGUFIGSIOUOD-ZWHVUMEQSA-K
MW2664.21 g/mol
LogP23.09
Rot. Bonds26

About 1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium)

1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium) (PubChem CID 158840501) has the molecular formula C116H117F12I3O24S5 and a molecular weight of 2664.21 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium).

Molecular Properties

Compound Name1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium)
PubChem CID158840501
Molecular FormulaC116H117F12I3O24S5
Molecular Weight2664.21 g/mol
Exact Mass2662.35
IUPAC Name1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium)
SMILESCC(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(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)c1c(I)ccc(I)c1O)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/2C27H35F5O8S.2C18H13S.C14H14F2I2O8S.C12H10I/c2*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*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(14(15,16)27(22,23)24)26-10(19)3-2-6-25-13(21)11-8(17)4-5-9(18)12(11)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2*13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39);2*1-13H;4-5,7,20H,2-3,6H2,1H3,(H,22,23,24);1-10H/q;;2*+1;;+1/p-3/t2*13?,14-,16+,17-,18-,22-,23?,24-,25+;;;;/m00..../s1
InChIKeyIYEGUFIGSIOUOD-ZWHVUMEQSA-K
XLogP23.09
TPSA399.45 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002664.21
LogP ≤ 523.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium) with MolForge

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Related Compounds

5-(4-Iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;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
CID 157311048
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;tris(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
CID 157582989
4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 158020028
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;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-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
CID 158814590
(4-Tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium)
CID 159525317
(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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium)?
The IUPAC name of 1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium) (CID 158840501) is 1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium).
What is the SMILES notation for 1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium)?
The canonical SMILES for 1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium) is 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(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)c1c(I)ccc(I)c1O)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium)?
The InChIKey is IYEGUFIGSIOUOD-ZWHVUMEQSA-K. The full InChI is InChI=1S/2C27H35F5O8S.2C18H13S.C14H14F2I2O8S.C12H10I/c2*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*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(14(15,16)27(22,23)24)26-10(19)3-2-6-25-13(21)11-8(17)4-5-9(18)12(11)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2*13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39);2*1-13H;4-5,7,20H,2-3,6H2,1H3,(H,22,23,24);1-10H/q;;2*+1;;+1/p-3/t2*13?,14-,16+,17-,18-,22-,23?,24-,25+;;;;/m00..../s1.
What are the key properties of 1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium)?
1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium) has a molecular weight of 2664.21 g/mol, XLogP of 23.09, 26 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-(2-hydroxy-3,6-diiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(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);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium) is sourced from PubChem (CID 158840501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).