[2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea

C9H9FN2O4S — CID 139945569

IUPAC[2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea
SMILESNC(=O)NS(=O)(=O)c1cc(C2CO2)ccc1F
InChIInChI=1S/C9H9FN2O4S/c10-6-2-1-5(7-4-16-7)3-8(6)17(14,15)12-9(11)13/h1-3,7H,4H2,(H3,11,12,13)
InChIKeyWBFVGMZACYLFJY-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.25
Rot. Bonds3

About [2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea

[2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea (PubChem CID 139945569) has the molecular formula C9H9FN2O4S and a molecular weight of 260.25 g/mol. Its IUPAC name is [2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name[2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea
PubChem CID139945569
Molecular FormulaC9H9FN2O4S
Molecular Weight260.25 g/mol
Exact Mass260.03
IUPAC Name[2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea
SMILESNC(=O)NS(=O)(=O)c1cc(C2CO2)ccc1F
InChIInChI=1S/C9H9FN2O4S/c10-6-2-1-5(7-4-16-7)3-8(6)17(14,15)12-9(11)13/h1-3,7H,4H2,(H3,11,12,13)
InChIKeyWBFVGMZACYLFJY-UHFFFAOYSA-N
XLogP0.25
TPSA101.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea?
The IUPAC name of [2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea (CID 139945569) is [2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea.
What is the SMILES notation for [2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea?
The canonical SMILES for [2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea is NC(=O)NS(=O)(=O)c1cc(C2CO2)ccc1F.
What is the InChIKey of [2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea?
The InChIKey is WBFVGMZACYLFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O4S/c10-6-2-1-5(7-4-16-7)3-8(6)17(14,15)12-9(11)13/h1-3,7H,4H2,(H3,11,12,13).
What are the key properties of [2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea?
[2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea has a molecular weight of 260.25 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(oxiran-2-yl)phenyl]sulfonylurea is sourced from PubChem (CID 139945569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).