3-(benzenesulfonyl)-1-fluoroazet-2-one

C9H6FNO3S — CID 174843071

IUPAC3-(benzenesulfonyl)-1-fluoroazet-2-one
SMILESO=C1C(S(=O)(=O)c2ccccc2)=CN1F
InChIInChI=1S/C9H6FNO3S/c10-11-6-8(9(11)12)15(13,14)7-4-2-1-3-5-7/h1-6H
InChIKeyUXDZLOBFDZYKFL-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.03
Rot. Bonds2

About 3-(benzenesulfonyl)-1-fluoroazet-2-one

3-(benzenesulfonyl)-1-fluoroazet-2-one (PubChem CID 174843071) has the molecular formula C9H6FNO3S and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-fluoroazet-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-fluoroazet-2-one
PubChem CID174843071
Molecular FormulaC9H6FNO3S
Molecular Weight227.22 g/mol
Exact Mass227.01
IUPAC Name3-(benzenesulfonyl)-1-fluoroazet-2-one
SMILESO=C1C(S(=O)(=O)c2ccccc2)=CN1F
InChIInChI=1S/C9H6FNO3S/c10-11-6-8(9(11)12)15(13,14)7-4-2-1-3-5-7/h1-6H
InChIKeyUXDZLOBFDZYKFL-UHFFFAOYSA-N
XLogP1.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-fluoroazet-2-one?
The IUPAC name of 3-(benzenesulfonyl)-1-fluoroazet-2-one (CID 174843071) is 3-(benzenesulfonyl)-1-fluoroazet-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-fluoroazet-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-fluoroazet-2-one is O=C1C(S(=O)(=O)c2ccccc2)=CN1F.
What is the InChIKey of 3-(benzenesulfonyl)-1-fluoroazet-2-one?
The InChIKey is UXDZLOBFDZYKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO3S/c10-11-6-8(9(11)12)15(13,14)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 3-(benzenesulfonyl)-1-fluoroazet-2-one?
3-(benzenesulfonyl)-1-fluoroazet-2-one has a molecular weight of 227.22 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-fluoroazet-2-one is sourced from PubChem (CID 174843071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).