1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one

C12H14ClFO3S — CID 65098055

IUPAC1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFO3S/c1-2-18(16,17)7-3-4-12(15)10-6-5-9(14)8-11(10)13/h5-6,8H,2-4,7H2,1H3
InChIKeyRIOIYTSURSXRNR-UHFFFAOYSA-N
MW292.76 g/mol
LogP2.88
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one

1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one (PubChem CID 65098055) has the molecular formula C12H14ClFO3S and a molecular weight of 292.76 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one
PubChem CID65098055
Molecular FormulaC12H14ClFO3S
Molecular Weight292.76 g/mol
Exact Mass292.03
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFO3S/c1-2-18(16,17)7-3-4-12(15)10-6-5-9(14)8-11(10)13/h5-6,8H,2-4,7H2,1H3
InChIKeyRIOIYTSURSXRNR-UHFFFAOYSA-N
XLogP2.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one (CID 65098055) is 1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one?
The InChIKey is RIOIYTSURSXRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3S/c1-2-18(16,17)7-3-4-12(15)10-6-5-9(14)8-11(10)13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one?
1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one has a molecular weight of 292.76 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 65098055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).