(1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate

C8H6I2NO3S- — CID 155649877

IUPAC(1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate
SMILESCS(=O)(=O)/N=C(\[O-])c1c(I)cccc1I
InChIInChI=1S/C8H7I2NO3S/c1-15(13,14)11-8(12)7-5(9)3-2-4-6(7)10/h2-4H,1H3,(H,11,12)/p-1
InChIKeyATXBSKVGCPQMOG-UHFFFAOYSA-M
MW450.02 g/mol
LogP0.96
Rot. Bonds2

About (1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate

(1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate (PubChem CID 155649877) has the molecular formula C8H6I2NO3S- and a molecular weight of 450.02 g/mol. Its IUPAC name is (1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate.

Molecular Properties

Compound Name(1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate
PubChem CID155649877
Molecular FormulaC8H6I2NO3S-
Molecular Weight450.02 g/mol
Exact Mass449.82
IUPAC Name(1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate
SMILESCS(=O)(=O)/N=C(\[O-])c1c(I)cccc1I
InChIInChI=1S/C8H7I2NO3S/c1-15(13,14)11-8(12)7-5(9)3-2-4-6(7)10/h2-4H,1H3,(H,11,12)/p-1
InChIKeyATXBSKVGCPQMOG-UHFFFAOYSA-M
XLogP0.96
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate?
The IUPAC name of (1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate (CID 155649877) is (1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate.
What is the SMILES notation for (1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate?
The canonical SMILES for (1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate is CS(=O)(=O)/N=C(\[O-])c1c(I)cccc1I.
What is the InChIKey of (1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate?
The InChIKey is ATXBSKVGCPQMOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7I2NO3S/c1-15(13,14)11-8(12)7-5(9)3-2-4-6(7)10/h2-4H,1H3,(H,11,12)/p-1.
What are the key properties of (1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate?
(1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate has a molecular weight of 450.02 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate is sourced from PubChem (CID 155649877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).