ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate

C16H19ClO4S — CID 44567326

IUPACethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C16H19ClO4S/c1-2-21-16(18)14-8-3-4-9-15(14)22(19,20)11-12-6-5-7-13(17)10-12/h5-8,10,15H,2-4,9,11H2,1H3
InChIKeyJQSFOJWTXOLGFT-UHFFFAOYSA-N
MW342.84 g/mol
LogP3.30
Rot. Bonds5

About ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate

ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (PubChem CID 44567326) has the molecular formula C16H19ClO4S and a molecular weight of 342.84 g/mol. Its IUPAC name is ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
PubChem CID44567326
Molecular FormulaC16H19ClO4S
Molecular Weight342.84 g/mol
Exact Mass342.07
IUPAC Nameethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C16H19ClO4S/c1-2-21-16(18)14-8-3-4-9-15(14)22(19,20)11-12-6-5-7-13(17)10-12/h5-8,10,15H,2-4,9,11H2,1H3
InChIKeyJQSFOJWTXOLGFT-UHFFFAOYSA-N
XLogP3.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[(3-chlorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11624336
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl (6S)-6-chlorocyclohexene-1-carboxylate
CID 124705412
ethyl 2-chloro-5-[(3-chlorophenyl)methylsulfonylamino]benzoate
CID 46770198
ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate
CID 84755088
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
ethyl (5R)-5-(2-hydroxyethyl)cyclopentene-1-carboxylate
CID 139653519
ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
CID 161172356
ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359172
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 3-(3-chlorophenyl)-3-cyclopentyloxypropanoate
CID 148697514

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (CID 44567326) is ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The InChIKey is JQSFOJWTXOLGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4S/c1-2-21-16(18)14-8-3-4-9-15(14)22(19,20)11-12-6-5-7-13(17)10-12/h5-8,10,15H,2-4,9,11H2,1H3.
What are the key properties of ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate has a molecular weight of 342.84 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 44567326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).