1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate

C73H32F32I17O38S7-7 — CID 165011185

IUPAC1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate
SMILESO=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1O.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cccc(I)c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(Oc1cc(I)cc(I)c1I)C(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H10F5I3O7S.2C10H4F5I3O5S.C10H5F5I2O6S.C10H5F5I2O5S.C10H6F5IO5S.C9H5F2I3O5S/c15-13(16,17)12(14(18,19)30(25,26)27)29-9(23)2-1-3-28-11(24)7-4-6(20)5-8(21)10(7)22;11-9(12,13)7(10(14,15)24(20,21)22)8(19)23-5-2-3(16)1-4(17)6(5)18;2*11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18;11-9(12,13)8(10(14,15)23(19,20)21)22-7(18)4-1-5(16)3-6(17)2-4;11-9(12,13)8(10(14,15)22(18,19)20)21-7(17)5-2-1-3-6(16)4-5;10-9(11,20(16,17)18)3-19-8(15)5-1-4(12)2-6(13)7(5)14/h4-5,12H,1-3H2,(H,25,26,27);1-2,7H,(H,20,21,22);1-2,8H,(H,20,21,22);1-2,8,18H,(H,20,21,22);1-3,8H,(H,19,20,21);1-4,8H,(H,18,19,20);1-2H,3H2,(H,16,17,18)/p-7
InChIKeyJSRGYKKTILUDDY-UHFFFAOYSA-G
MW4506.79 g/mol
LogP22.76
Rot. Bonds32

About 1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate

1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate (PubChem CID 165011185) has the molecular formula C73H32F32I17O38S7-7 and a molecular weight of 4506.79 g/mol. Its IUPAC name is 1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate
PubChem CID165011185
Molecular FormulaC73H32F32I17O38S7-7
Molecular Weight4506.79 g/mol
Exact Mass4505.19
IUPAC Name1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate
SMILESO=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1O.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cccc(I)c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(Oc1cc(I)cc(I)c1I)C(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H10F5I3O7S.2C10H4F5I3O5S.C10H5F5I2O6S.C10H5F5I2O5S.C10H6F5IO5S.C9H5F2I3O5S/c15-13(16,17)12(14(18,19)30(25,26)27)29-9(23)2-1-3-28-11(24)7-4-6(20)5-8(21)10(7)22;11-9(12,13)7(10(14,15)24(20,21)22)8(19)23-5-2-3(16)1-4(17)6(5)18;2*11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18;11-9(12,13)8(10(14,15)23(19,20)21)22-7(18)4-1-5(16)3-6(17)2-4;11-9(12,13)8(10(14,15)22(18,19)20)21-7(17)5-2-1-3-6(16)4-5;10-9(11,20(16,17)18)3-19-8(15)5-1-4(12)2-6(13)7(5)14/h4-5,12H,1-3H2,(H,25,26,27);1-2,7H,(H,20,21,22);1-2,8H,(H,20,21,22);1-2,8,18H,(H,20,21,22);1-3,8H,(H,19,20,21);1-4,8H,(H,18,19,20);1-2H,3H2,(H,16,17,18)/p-7
InChIKeyJSRGYKKTILUDDY-UHFFFAOYSA-G
XLogP22.76
TPSA631.03 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds32
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004506.79
LogP ≤ 522.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate (CID 165011185) is 1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate is O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1O.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cccc(I)c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(Oc1cc(I)cc(I)c1I)C(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate?
The InChIKey is JSRGYKKTILUDDY-UHFFFAOYSA-G. The full InChI is InChI=1S/C14H10F5I3O7S.2C10H4F5I3O5S.C10H5F5I2O6S.C10H5F5I2O5S.C10H6F5IO5S.C9H5F2I3O5S/c15-13(16,17)12(14(18,19)30(25,26)27)29-9(23)2-1-3-28-11(24)7-4-6(20)5-8(21)10(7)22;11-9(12,13)7(10(14,15)24(20,21)22)8(19)23-5-2-3(16)1-4(17)6(5)18;2*11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18;11-9(12,13)8(10(14,15)23(19,20)21)22-7(18)4-1-5(16)3-6(17)2-4;11-9(12,13)8(10(14,15)22(18,19)20)21-7(17)5-2-1-3-6(16)4-5;10-9(11,20(16,17)18)3-19-8(15)5-1-4(12)2-6(13)7(5)14/h4-5,12H,1-3H2,(H,25,26,27);1-2,7H,(H,20,21,22);1-2,8H,(H,20,21,22);1-2,8,18H,(H,20,21,22);1-3,8H,(H,19,20,21);1-4,8H,(H,18,19,20);1-2H,3H2,(H,16,17,18)/p-7.
What are the key properties of 1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate?
1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate has a molecular weight of 4506.79 g/mol, XLogP of 22.76, 32 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;2-(3,5-diiodobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodophenoxy)carbonylpropane-1-sulfonate is sourced from PubChem (CID 165011185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).