6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene

C16H12FIO5S — CID 173366494

IUPAC6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccccc1I.O=C1CC(=O)c2cc(F)ccc2O1
InChIInChI=1S/C9H5FO3.C7H7IO2S/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8;1-11(9,10)7-5-3-2-4-6(7)8/h1-3H,4H2;2-5H,1H3
InChIKeyYQURMLBACIRBKT-UHFFFAOYSA-N
MW462.24 g/mol
LogP3.01
Rot. Bonds1

About 6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene

6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene (PubChem CID 173366494) has the molecular formula C16H12FIO5S and a molecular weight of 462.24 g/mol. Its IUPAC name is 6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene.

Molecular Properties

Compound Name6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene
PubChem CID173366494
Molecular FormulaC16H12FIO5S
Molecular Weight462.24 g/mol
Exact Mass461.94
IUPAC Name6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccccc1I.O=C1CC(=O)c2cc(F)ccc2O1
InChIInChI=1S/C9H5FO3.C7H7IO2S/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8;1-11(9,10)7-5-3-2-4-6(7)8/h1-3H,4H2;2-5H,1H3
InChIKeyYQURMLBACIRBKT-UHFFFAOYSA-N
XLogP3.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene?
The IUPAC name of 6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene (CID 173366494) is 6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene.
What is the SMILES notation for 6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene?
The canonical SMILES for 6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene is CS(=O)(=O)c1ccccc1I.O=C1CC(=O)c2cc(F)ccc2O1.
What is the InChIKey of 6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene?
The InChIKey is YQURMLBACIRBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO3.C7H7IO2S/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8;1-11(9,10)7-5-3-2-4-6(7)8/h1-3H,4H2;2-5H,1H3.
What are the key properties of 6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene?
6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene has a molecular weight of 462.24 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluorochromene-2,4-dione;1-iodo-2-methylsulfonylbenzene is sourced from PubChem (CID 173366494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).