1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one

C12H14ClFO3S — CID 63192120

IUPAC1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
SMILESCS(=O)(=O)CCCC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFO3S/c1-18(16,17)7-3-4-9(15)8-10-11(13)5-2-6-12(10)14/h2,5-6H,3-4,7-8H2,1H3
InChIKeyPLHZIANCKZITHA-UHFFFAOYSA-N
MW292.76 g/mol
LogP2.42
Rot. Bonds6

About 1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one

1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one (PubChem CID 63192120) has the molecular formula C12H14ClFO3S and a molecular weight of 292.76 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
PubChem CID63192120
Molecular FormulaC12H14ClFO3S
Molecular Weight292.76 g/mol
Exact Mass292.03
IUPAC Name1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
SMILESCS(=O)(=O)CCCC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFO3S/c1-18(16,17)7-3-4-9(15)8-10-11(13)5-2-6-12(10)14/h2,5-6H,3-4,7-8H2,1H3
InChIKeyPLHZIANCKZITHA-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-1-(2-chloro-6-fluorophenyl)pentan-2-one
CID 66044445
1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
CID 63023516
7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
CID 116549930
1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one
CID 65097700
1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one
CID 115345698
1-(2-chloro-6-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473539
1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-one
CID 55163719
4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one
CID 116605403
1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556368
1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
CID 63192015
1-(2-chloro-6-fluorophenyl)-4-ethylhexan-2-one
CID 82920197
5-chloro-1-(2,6-difluorophenyl)pentan-2-one
CID 114931358

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one (CID 63192120) is 1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one is CS(=O)(=O)CCCC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one?
The InChIKey is PLHZIANCKZITHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3S/c1-18(16,17)7-3-4-9(15)8-10-11(13)5-2-6-12(10)14/h2,5-6H,3-4,7-8H2,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one?
1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one has a molecular weight of 292.76 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one is sourced from PubChem (CID 63192120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).