1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one

C9H8ClFO3S — CID 64635575

IUPAC1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFO3S/c1-6(12)5-15(13,14)7-2-3-9(11)8(10)4-7/h2-4H,5H2,1H3
InChIKeyZDGCDRMOHRGWDP-UHFFFAOYSA-N
MW250.68 g/mol
LogP1.84
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one

1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one (PubChem CID 64635575) has the molecular formula C9H8ClFO3S and a molecular weight of 250.68 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one
PubChem CID64635575
Molecular FormulaC9H8ClFO3S
Molecular Weight250.68 g/mol
Exact Mass249.99
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H8ClFO3S/c1-6(12)5-15(13,14)7-2-3-9(11)8(10)4-7/h2-4H,5H2,1H3
InChIKeyZDGCDRMOHRGWDP-UHFFFAOYSA-N
XLogP1.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one (CID 64635575) is 1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one is CC(=O)CS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one?
The InChIKey is ZDGCDRMOHRGWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO3S/c1-6(12)5-15(13,14)7-2-3-9(11)8(10)4-7/h2-4H,5H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one?
1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one has a molecular weight of 250.68 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonylpropan-2-one is sourced from PubChem (CID 64635575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).