1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one

C13H16Cl2O3S — CID 65097700

IUPAC1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one
SMILESCCS(=O)(=O)CCCC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O3S/c1-2-19(17,18)8-4-5-10(16)9-11-12(14)6-3-7-13(11)15/h3,6-7H,2,4-5,8-9H2,1H3
InChIKeyMDCXPYXGMURMFJ-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.32
Rot. Bonds7

About 1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one

1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one (PubChem CID 65097700) has the molecular formula C13H16Cl2O3S and a molecular weight of 323.24 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one
PubChem CID65097700
Molecular FormulaC13H16Cl2O3S
Molecular Weight323.24 g/mol
Exact Mass322.02
IUPAC Name1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one
SMILESCCS(=O)(=O)CCCC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O3S/c1-2-19(17,18)8-4-5-10(16)9-11-12(14)6-3-7-13(11)15/h3,6-7H,2,4-5,8-9H2,1H3
InChIKeyMDCXPYXGMURMFJ-UHFFFAOYSA-N
XLogP3.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dichlorophenyl)heptan-2-one
CID 62621571
1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
CID 63192120
1-(2,6-dichlorophenyl)-4-methoxybutan-2-one
CID 62620067
1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-ol
CID 65095539
1-(4-bromophenyl)-5-ethylsulfonylpentan-2-one
CID 65097891
1-(2,6-dichlorophenyl)-5,5,5-trifluoropentan-2-one
CID 64567976
5-chloro-1-(2-chloro-6-fluorophenyl)pentan-2-one
CID 66044445
1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
CID 63023516
6-(2-chlorophenyl)sulfonylhexan-3-one
CID 106807675
1-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 63409565
1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one
CID 79179750
7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
CID 116549930

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one (CID 65097700) is 1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one is CCS(=O)(=O)CCCC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one?
The InChIKey is MDCXPYXGMURMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3S/c1-2-19(17,18)8-4-5-10(16)9-11-12(14)6-3-7-13(11)15/h3,6-7H,2,4-5,8-9H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one?
1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one has a molecular weight of 323.24 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one is sourced from PubChem (CID 65097700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).