[3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate

C11H11I2NO7S2 — CID 20654888

IUPAC[3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate
SMILESO=C(/C=N/c1cc(OS(=O)(=O)CCI)ccc1SOOO)CI
InChIInChI=1S/C11H11I2NO7S2/c12-3-4-23(17,18)19-9-1-2-11(22-21-20-16)10(5-9)14-7-8(15)6-13/h1-2,5,7,16H,3-4,6H2/b14-7+
InChIKeyLMMQFXMLBBMIKG-VGOFMYFVSA-N
MW587.15 g/mol
LogP2.96
Rot. Bonds10

About [3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate

[3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate (PubChem CID 20654888) has the molecular formula C11H11I2NO7S2 and a molecular weight of 587.15 g/mol. Its IUPAC name is [3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate.

Molecular Properties

Compound Name[3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate
PubChem CID20654888
Molecular FormulaC11H11I2NO7S2
Molecular Weight587.15 g/mol
Exact Mass586.81
IUPAC Name[3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate
SMILESO=C(/C=N/c1cc(OS(=O)(=O)CCI)ccc1SOOO)CI
InChIInChI=1S/C11H11I2NO7S2/c12-3-4-23(17,18)19-9-1-2-11(22-21-20-16)10(5-9)14-7-8(15)6-13/h1-2,5,7,16H,3-4,6H2/b14-7+
InChIKeyLMMQFXMLBBMIKG-VGOFMYFVSA-N
XLogP2.96
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate?
The IUPAC name of [3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate (CID 20654888) is [3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate.
What is the SMILES notation for [3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate?
The canonical SMILES for [3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate is O=C(/C=N/c1cc(OS(=O)(=O)CCI)ccc1SOOO)CI.
What is the InChIKey of [3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate?
The InChIKey is LMMQFXMLBBMIKG-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H11I2NO7S2/c12-3-4-23(17,18)19-9-1-2-11(22-21-20-16)10(5-9)14-7-8(15)6-13/h1-2,5,7,16H,3-4,6H2/b14-7+.
What are the key properties of [3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate?
[3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate has a molecular weight of 587.15 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-iodo-2-oxopropylidene)amino]-4-(trioxidanylsulfanyl)phenyl] 2-iodoethanesulfonate is sourced from PubChem (CID 20654888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).