N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate

C66H52I18N6O30S6-6 — CID 159622106

IUPACN-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate
SMILESCS(=O)(=O)N=C([O-])/C=C/C(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])C(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CC(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CCCC(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CCCCC(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C13H14I3NO5S.C12H12I3NO5S.C11H10I3NO5S.C11H8I3NO5S.C10H8I3NO5S.C9H6I3NO5S/c1-23(20,21)17-11(18)4-2-3-5-12(19)22-13-9(15)6-8(14)7-10(13)16;1-22(19,20)16-10(17)3-2-4-11(18)21-12-8(14)5-7(13)6-9(12)15;2*1-21(18,19)15-9(16)2-3-10(17)20-11-7(13)4-6(12)5-8(11)14;1-20(17,18)14-8(15)4-9(16)19-10-6(12)2-5(11)3-7(10)13;1-19(16,17)13-8(14)9(15)18-7-5(11)2-4(10)3-6(7)12/h6-7H,2-5H2,1H3,(H,17,18);5-6H,2-4H2,1H3,(H,16,17);4-5H,2-3H2,1H3,(H,15,16);2-5H,1H3,(H,15,16);2-3H,4H2,1H3,(H,14,15);2-3H,1H3,(H,13,14)/p-6/b;;;3-2+;;
InChIKeyMOAGOPOPRULIRN-PJXGCUGNSA-H
MW3885.83 g/mol
LogP11.20
Rot. Bonds28

About N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate

N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate (PubChem CID 159622106) has the molecular formula C66H52I18N6O30S6-6 and a molecular weight of 3885.83 g/mol. Its IUPAC name is N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate.

Molecular Properties

Compound NameN-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate
PubChem CID159622106
Molecular FormulaC66H52I18N6O30S6-6
Molecular Weight3885.83 g/mol
Exact Mass3884.39
IUPAC NameN-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate
SMILESCS(=O)(=O)N=C([O-])/C=C/C(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])C(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CC(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CCCC(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CCCCC(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C13H14I3NO5S.C12H12I3NO5S.C11H10I3NO5S.C11H8I3NO5S.C10H8I3NO5S.C9H6I3NO5S/c1-23(20,21)17-11(18)4-2-3-5-12(19)22-13-9(15)6-8(14)7-10(13)16;1-22(19,20)16-10(17)3-2-4-11(18)21-12-8(14)5-7(13)6-9(12)15;2*1-21(18,19)15-9(16)2-3-10(17)20-11-7(13)4-6(12)5-8(11)14;1-20(17,18)14-8(15)4-9(16)19-10-6(12)2-5(11)3-7(10)13;1-19(16,17)13-8(14)9(15)18-7-5(11)2-4(10)3-6(7)12/h6-7H,2-5H2,1H3,(H,17,18);5-6H,2-4H2,1H3,(H,16,17);4-5H,2-3H2,1H3,(H,15,16);2-5H,1H3,(H,15,16);2-3H,4H2,1H3,(H,14,15);2-3H,1H3,(H,13,14)/p-6/b;;;3-2+;;
InChIKeyMOAGOPOPRULIRN-PJXGCUGNSA-H
XLogP11.20
TPSA575.16 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003885.83
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate with MolForge

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Related Compounds

(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
CID 153287505
17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid
CID 69114631
1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate
CID 160627530
(1E)-N-methylsulfonyl-2-[(2,3,5-triiodobenzoyl)amino]ethanimidate
CID 153287290
(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
CID 15222634
1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate
CID 158847630
[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate
CID 11491893
2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodophenoxy)propane-1-sulfonate
CID 165085876
heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate)
CID 159190346
4-O-(2-piperidin-4-ylpropan-2-yl) 1-O-(2,4,6-triiodophenyl) butanedioate
CID 154609212
3-[4-[3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoyl]oxy-3,5-diiodophenyl]-2-oxopropanoic acid
CID 91258776
2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate
CID 177131560

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate?
The IUPAC name of N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate (CID 159622106) is N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate.
What is the SMILES notation for N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate?
The canonical SMILES for N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate is CS(=O)(=O)N=C([O-])/C=C/C(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])C(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CC(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CCCC(=O)Oc1c(I)cc(I)cc1I.CS(=O)(=O)N=C([O-])CCCCC(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate?
The InChIKey is MOAGOPOPRULIRN-PJXGCUGNSA-H. The full InChI is InChI=1S/C13H14I3NO5S.C12H12I3NO5S.C11H10I3NO5S.C11H8I3NO5S.C10H8I3NO5S.C9H6I3NO5S/c1-23(20,21)17-11(18)4-2-3-5-12(19)22-13-9(15)6-8(14)7-10(13)16;1-22(19,20)16-10(17)3-2-4-11(18)21-12-8(14)5-7(13)6-9(12)15;2*1-21(18,19)15-9(16)2-3-10(17)20-11-7(13)4-6(12)5-8(11)14;1-20(17,18)14-8(15)4-9(16)19-10-6(12)2-5(11)3-7(10)13;1-19(16,17)13-8(14)9(15)18-7-5(11)2-4(10)3-6(7)12/h6-7H,2-5H2,1H3,(H,17,18);5-6H,2-4H2,1H3,(H,16,17);4-5H,2-3H2,1H3,(H,15,16);2-5H,1H3,(H,15,16);2-3H,4H2,1H3,(H,14,15);2-3H,1H3,(H,13,14)/p-6/b;;;3-2+;;.
What are the key properties of N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate?
N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate has a molecular weight of 3885.83 g/mol, XLogP of 11.20, 28 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)butanimidate;(E)-N-methylsulfonyl-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enimidate;N-methylsulfonyl-2-oxo-2-(2,4,6-triiodophenoxy)ethanimidate;N-methylsulfonyl-6-oxo-6-(2,4,6-triiodophenoxy)hexanimidate;N-methylsulfonyl-5-oxo-5-(2,4,6-triiodophenoxy)pentanimidate;N-methylsulfonyl-3-oxo-3-(2,4,6-triiodophenoxy)propanimidate is sourced from PubChem (CID 159622106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).