(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate

C15H15I3NO5S- — CID 153287315

IUPAC(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate
SMILESCS(=O)(=O)/N=C(/[O-])C1CCCC(OC(=O)c2cc(I)cc(I)c2I)C1
InChIInChI=1S/C15H16I3NO5S/c1-25(22,23)19-14(20)8-3-2-4-10(5-8)24-15(21)11-6-9(16)7-12(17)13(11)18/h6-8,10H,2-5H2,1H3,(H,19,20)/p-1
InChIKeyNEPMCFHPDJRCHJ-UHFFFAOYSA-M
MW702.07 g/mol
LogP2.93
Rot. Bonds4

About (1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate

(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate (PubChem CID 153287315) has the molecular formula C15H15I3NO5S- and a molecular weight of 702.07 g/mol. Its IUPAC name is (1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate.

Molecular Properties

Compound Name(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate
PubChem CID153287315
Molecular FormulaC15H15I3NO5S-
Molecular Weight702.07 g/mol
Exact Mass701.78
IUPAC Name(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate
SMILESCS(=O)(=O)/N=C(/[O-])C1CCCC(OC(=O)c2cc(I)cc(I)c2I)C1
InChIInChI=1S/C15H16I3NO5S/c1-25(22,23)19-14(20)8-3-2-4-10(5-8)24-15(21)11-6-9(16)7-12(17)13(11)18/h6-8,10H,2-5H2,1H3,(H,19,20)/p-1
InChIKeyNEPMCFHPDJRCHJ-UHFFFAOYSA-M
XLogP2.93
TPSA95.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.07
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate
CID 153287250
(1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate
CID 153287495
4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
CID 153471751
(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
CID 153287505
(1E)-N-methylsulfonyl-2-[(2,3,5-triiodobenzoyl)amino]ethanimidate
CID 153287290
piperidin-4-yl 2,3,5-triiodobenzoate
CID 155784661
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
trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide
CID 162466934
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate
CID 153471694
(1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate
CID 153287238
6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate
CID 140821743
(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 (1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate?
The IUPAC name of (1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate (CID 153287315) is (1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate.
What is the SMILES notation for (1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate?
The canonical SMILES for (1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate is CS(=O)(=O)/N=C(/[O-])C1CCCC(OC(=O)c2cc(I)cc(I)c2I)C1.
What is the InChIKey of (1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate?
The InChIKey is NEPMCFHPDJRCHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16I3NO5S/c1-25(22,23)19-14(20)8-3-2-4-10(5-8)24-15(21)11-6-9(16)7-12(17)13(11)18/h6-8,10H,2-5H2,1H3,(H,19,20)/p-1.
What are the key properties of (1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate?
(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate has a molecular weight of 702.07 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate is sourced from PubChem (CID 153287315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).