(2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate

C15H13I3NO6S- — CID 153287250

IUPAC(2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate
SMILESCS(=O)(=O)/N=C(/[O-])C1CC2CC(OC(=O)c3cc(I)cc(I)c3I)C1O2
InChIInChI=1S/C15H14I3NO6S/c1-26(22,23)19-14(20)9-4-7-5-11(13(9)24-7)25-15(21)8-2-6(16)3-10(17)12(8)18/h2-3,7,9,11,13H,4-5H2,1H3,(H,19,20)/p-1
InChIKeyWKMQCAFBKHMNQO-UHFFFAOYSA-M
MW716.05 g/mol
LogP1.92
Rot. Bonds4

About (2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate

(2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate (PubChem CID 153287250) has the molecular formula C15H13I3NO6S- and a molecular weight of 716.05 g/mol. Its IUPAC name is (2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate.

Molecular Properties

Compound Name(2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate
PubChem CID153287250
Molecular FormulaC15H13I3NO6S-
Molecular Weight716.05 g/mol
Exact Mass715.76
IUPAC Name(2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate
SMILESCS(=O)(=O)/N=C(/[O-])C1CC2CC(OC(=O)c3cc(I)cc(I)c3I)C1O2
InChIInChI=1S/C15H14I3NO6S/c1-26(22,23)19-14(20)9-4-7-5-11(13(9)24-7)25-15(21)8-2-6(16)3-10(17)12(8)18/h2-3,7,9,11,13H,4-5H2,1H3,(H,19,20)/p-1
InChIKeyWKMQCAFBKHMNQO-UHFFFAOYSA-M
XLogP1.92
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.05
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate
CID 153287315
(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
CID 153287505
6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate
CID 140821743
(1E)-N-methylsulfonyl-2-[(2,3,5-triiodobenzoyl)amino]ethanimidate
CID 153287290
4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
CID 153471751
2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 153471763
2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
CID 167653424
1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 140828195
1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate
CID 155784628
piperidin-4-yl 2,3,5-triiodobenzoate
CID 155784661
(1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate
CID 153287238
(6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate
CID 170393049

Frequently Asked Questions

What is the IUPAC name of (2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate?
The IUPAC name of (2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate (CID 153287250) is (2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate.
What is the SMILES notation for (2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate?
The canonical SMILES for (2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate is CS(=O)(=O)/N=C(/[O-])C1CC2CC(OC(=O)c3cc(I)cc(I)c3I)C1O2.
What is the InChIKey of (2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate?
The InChIKey is WKMQCAFBKHMNQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14I3NO6S/c1-26(22,23)19-14(20)9-4-7-5-11(13(9)24-7)25-15(21)8-2-6(16)3-10(17)12(8)18/h2-3,7,9,11,13H,4-5H2,1H3,(H,19,20)/p-1.
What are the key properties of (2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate?
(2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate has a molecular weight of 716.05 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate is sourced from PubChem (CID 153287250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).