(1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate

C13H6I4NO3S- — CID 153287283

IUPAC(1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate
SMILESO=S(=O)(/N=C(\[O-])c1cc(I)cc(I)c1I)c1cccc(I)c1
InChIInChI=1S/C13H7I4NO3S/c14-7-2-1-3-9(4-7)22(20,21)18-13(19)10-5-8(15)6-11(16)12(10)17/h1-6H,(H,18,19)/p-1
InChIKeyIUIIMZGESOOIKQ-UHFFFAOYSA-M
MW763.88 g/mol
LogP3.60
Rot. Bonds3

About (1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate

(1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate (PubChem CID 153287283) has the molecular formula C13H6I4NO3S- and a molecular weight of 763.88 g/mol. Its IUPAC name is (1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate.

Molecular Properties

Compound Name(1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate
PubChem CID153287283
Molecular FormulaC13H6I4NO3S-
Molecular Weight763.88 g/mol
Exact Mass763.63
IUPAC Name(1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate
SMILESO=S(=O)(/N=C(\[O-])c1cc(I)cc(I)c1I)c1cccc(I)c1
InChIInChI=1S/C13H7I4NO3S/c14-7-2-1-3-9(4-7)22(20,21)18-13(19)10-5-8(15)6-11(16)12(10)17/h1-6H,(H,18,19)/p-1
InChIKeyIUIIMZGESOOIKQ-UHFFFAOYSA-M
XLogP3.60
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.88
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate?
The IUPAC name of (1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate (CID 153287283) is (1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate.
What is the SMILES notation for (1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate?
The canonical SMILES for (1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate is O=S(=O)(/N=C(\[O-])c1cc(I)cc(I)c1I)c1cccc(I)c1.
What is the InChIKey of (1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate?
The InChIKey is IUIIMZGESOOIKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H7I4NO3S/c14-7-2-1-3-9(4-7)22(20,21)18-13(19)10-5-8(15)6-11(16)12(10)17/h1-6H,(H,18,19)/p-1.
What are the key properties of (1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate?
(1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate has a molecular weight of 763.88 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate is sourced from PubChem (CID 153287283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).