ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate

C16H16ClFO5S — CID 161172356

IUPACethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(=O)CCC1S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H16ClFO5S/c1-2-23-16(20)13-8-12(19)5-6-15(13)24(21,22)9-10-3-4-11(18)7-14(10)17/h3-4,7-8,15H,2,5-6,9H2,1H3
InChIKeyURIUADYGKWODPJ-UHFFFAOYSA-N
MW374.82 g/mol
LogP2.61
Rot. Bonds5

About ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate

ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate (PubChem CID 161172356) has the molecular formula C16H16ClFO5S and a molecular weight of 374.82 g/mol. Its IUPAC name is ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
PubChem CID161172356
Molecular FormulaC16H16ClFO5S
Molecular Weight374.82 g/mol
Exact Mass374.04
IUPAC Nameethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(=O)CCC1S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H16ClFO5S/c1-2-23-16(20)13-8-12(19)5-6-15(13)24(21,22)9-10-3-4-11(18)7-14(10)17/h3-4,7-8,15H,2,5-6,9H2,1H3
InChIKeyURIUADYGKWODPJ-UHFFFAOYSA-N
XLogP2.61
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate
CID 159038816
ethyl (2R,3R)-8-[(2-chloro-4-fluorophenyl)methylsulfonyl]-2,3-bis[(1R)-1-hydroxyethyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 160964538
ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate
CID 159394488
ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate
CID 134346014
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 176565630
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,3,3,4,4-pentadeuteriocyclohexene-1-carboxylate
CID 25206439
(6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol
CID 161332842
ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 24897627
ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161368737
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate
CID 25204913
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-4,4-dideuteriocyclohexene-1-carboxylate
CID 25204509

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate (CID 161172356) is ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate is CCOC(=O)C1=CC(=O)CCC1S(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate?
The InChIKey is URIUADYGKWODPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFO5S/c1-2-23-16(20)13-8-12(19)5-6-15(13)24(21,22)9-10-3-4-11(18)7-14(10)17/h3-4,7-8,15H,2,5-6,9H2,1H3.
What are the key properties of ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate?
ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate has a molecular weight of 374.82 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 161172356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).