(9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate

C16H11I3NO8S- — CID 153287320

IUPAC(9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate
SMILESCS(=O)(=O)/N=C(/[O-])C1C2OC3C(OC(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H12I3NO8S/c1-29(24,25)20-14(21)7-8-11-13(28-16(8)23)12(10(7)26-11)27-15(22)5-2-4(17)3-6(18)9(5)19/h2-3,7-8,10-13H,1H3,(H,20,21)/p-1
InChIKeyRMWMWPPVVXTZQZ-UHFFFAOYSA-M
MW758.04 g/mol
LogP0.68
Rot. Bonds4

About (9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate

(9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate (PubChem CID 153287320) has the molecular formula C16H11I3NO8S- and a molecular weight of 758.04 g/mol. Its IUPAC name is (9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate.

Molecular Properties

Compound Name(9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate
PubChem CID153287320
Molecular FormulaC16H11I3NO8S-
Molecular Weight758.04 g/mol
Exact Mass757.73
IUPAC Name(9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate
SMILESCS(=O)(=O)/N=C(/[O-])C1C2OC3C(OC(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H12I3NO8S/c1-29(24,25)20-14(21)7-8-11-13(28-16(8)23)12(10(7)26-11)27-15(22)5-2-4(17)3-6(18)9(5)19/h2-3,7-8,10-13H,1H3,(H,20,21)/p-1
InChIKeyRMWMWPPVVXTZQZ-UHFFFAOYSA-M
XLogP0.68
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.04
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 132267748
(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,6-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate
CID 153287350
3-(2-Benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate
CID 156681645
2-(2-Benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate
CID 156681684
1,1,3,3,3-Pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
CID 164728055
(2Z)-5-oxo-N-(trifluoromethylsulfonyl)-9-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboximidate
CID 171407165
1,1-Difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 158215857
1,1,3,3,3-Pentafluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 164728056
5-Oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 132199977
2-[5-Oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 132267898
2-[5,5-Dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 132267900
5-Oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 140821762

Frequently Asked Questions

What is the IUPAC name of (9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate?
The IUPAC name of (9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate (CID 153287320) is (9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate.
What is the SMILES notation for (9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate?
The canonical SMILES for (9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate is CS(=O)(=O)/N=C(/[O-])C1C2OC3C(OC(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of (9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate?
The InChIKey is RMWMWPPVVXTZQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12I3NO8S/c1-29(24,25)20-14(21)7-8-11-13(28-16(8)23)12(10(7)26-11)27-15(22)5-2-4(17)3-6(18)9(5)19/h2-3,7-8,10-13H,1H3,(H,20,21)/p-1.
What are the key properties of (9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate?
(9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate has a molecular weight of 758.04 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-N-methylsulfonyl-5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate is sourced from PubChem (CID 153287320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).