(1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate

C10H9I3NO3S- — CID 153287238

IUPAC(1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate
SMILESCS(=O)(=O)/N=C(/[O-])CCc1cc(I)cc(I)c1I
InChIInChI=1S/C10H10I3NO3S/c1-18(16,17)14-9(15)3-2-6-4-7(11)5-8(12)10(6)13/h4-5H,2-3H2,1H3,(H,14,15)/p-1
InChIKeyIGIMWYNNJDVPKP-UHFFFAOYSA-M
MW603.97 g/mol
LogP2.15
Rot. Bonds4

About (1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate

(1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate (PubChem CID 153287238) has the molecular formula C10H9I3NO3S- and a molecular weight of 603.97 g/mol. Its IUPAC name is (1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate.

Molecular Properties

Compound Name(1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate
PubChem CID153287238
Molecular FormulaC10H9I3NO3S-
Molecular Weight603.97 g/mol
Exact Mass603.74
IUPAC Name(1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate
SMILESCS(=O)(=O)/N=C(/[O-])CCc1cc(I)cc(I)c1I
InChIInChI=1S/C10H10I3NO3S/c1-18(16,17)14-9(15)3-2-6-4-7(11)5-8(12)10(6)13/h4-5H,2-3H2,1H3,(H,14,15)/p-1
InChIKeyIGIMWYNNJDVPKP-UHFFFAOYSA-M
XLogP2.15
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.97
LogP ≤ 52.15
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 (1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate?
The IUPAC name of (1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate (CID 153287238) is (1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate.
What is the SMILES notation for (1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate?
The canonical SMILES for (1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate is CS(=O)(=O)/N=C(/[O-])CCc1cc(I)cc(I)c1I.
What is the InChIKey of (1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate?
The InChIKey is IGIMWYNNJDVPKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10I3NO3S/c1-18(16,17)14-9(15)3-2-6-4-7(11)5-8(12)10(6)13/h4-5H,2-3H2,1H3,(H,14,15)/p-1.
What are the key properties of (1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate?
(1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate has a molecular weight of 603.97 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate is sourced from PubChem (CID 153287238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).