5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide

C11H12FNO3S — CID 88973623

IUPAC5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(F)ccc1/C=C/C=O
InChIInChI=1S/C11H12FNO3S/c1-13(2)17(15,16)11-8-10(12)6-5-9(11)4-3-7-14/h3-8H,1-2H3/b4-3+
InChIKeyGFOQZACKLWAAOQ-ONEGZZNKSA-N
MW257.29 g/mol
LogP1.29
Rot. Bonds4

About 5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide

5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide (PubChem CID 88973623) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide
PubChem CID88973623
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(F)ccc1/C=C/C=O
InChIInChI=1S/C11H12FNO3S/c1-13(2)17(15,16)11-8-10(12)6-5-9(11)4-3-7-14/h3-8H,1-2H3/b4-3+
InChIKeyGFOQZACKLWAAOQ-ONEGZZNKSA-N
XLogP1.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide?
The IUPAC name of 5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide (CID 88973623) is 5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cc(F)ccc1/C=C/C=O.
What is the InChIKey of 5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide?
The InChIKey is GFOQZACKLWAAOQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12FNO3S/c1-13(2)17(15,16)11-8-10(12)6-5-9(11)4-3-7-14/h3-8H,1-2H3/b4-3+.
What are the key properties of 5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide?
5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide has a molecular weight of 257.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N,N-dimethyl-2-[(E)-3-oxoprop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 88973623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).