2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone

C15H19ClO4S — CID 105117657

IUPAC2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone
SMILESCS(=O)(=O)C1CCCC(C(=O)COc2cccc(Cl)c2)C1
InChIInChI=1S/C15H19ClO4S/c1-21(18,19)14-7-2-4-11(8-14)15(17)10-20-13-6-3-5-12(16)9-13/h3,5-6,9,11,14H,2,4,7-8,10H2,1H3
InChIKeyMCGMMVWRKQOQTN-UHFFFAOYSA-N
MW330.83 g/mol
LogP2.89
Rot. Bonds5

About 2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone

2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone (PubChem CID 105117657) has the molecular formula C15H19ClO4S and a molecular weight of 330.83 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone
PubChem CID105117657
Molecular FormulaC15H19ClO4S
Molecular Weight330.83 g/mol
Exact Mass330.07
IUPAC Name2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone
SMILESCS(=O)(=O)C1CCCC(C(=O)COc2cccc(Cl)c2)C1
InChIInChI=1S/C15H19ClO4S/c1-21(18,19)14-7-2-4-11(8-14)15(17)10-20-13-6-3-5-12(16)9-13/h3,5-6,9,11,14H,2,4,7-8,10H2,1H3
InChIKeyMCGMMVWRKQOQTN-UHFFFAOYSA-N
XLogP2.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.83
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone
CID 105102408
1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
CID 63904019
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
2-(3-chlorophenoxy)-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 105119071
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
2-(3-acetylphenoxy)-1-cyclohexylethanone
CID 115582273
2-(3-chlorophenoxy)-N-(3-chloropropyl)-N-cyclobutylacetamide
CID 102872110
1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one
CID 105107899
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
1-[2-(bromomethyl)azepan-1-yl]-2-(3-chlorophenoxy)ethanone
CID 116639330
2-(3-chlorophenoxy)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2632990
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone?
The IUPAC name of 2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone (CID 105117657) is 2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone?
The canonical SMILES for 2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone is CS(=O)(=O)C1CCCC(C(=O)COc2cccc(Cl)c2)C1.
What is the InChIKey of 2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone?
The InChIKey is MCGMMVWRKQOQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4S/c1-21(18,19)14-7-2-4-11(8-14)15(17)10-20-13-6-3-5-12(16)9-13/h3,5-6,9,11,14H,2,4,7-8,10H2,1H3.
What are the key properties of 2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone?
2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone has a molecular weight of 330.83 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-(3-methylsulfonylcyclohexyl)ethanone is sourced from PubChem (CID 105117657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).