ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate

C18H20ClFO6S — CID 159394488

IUPACethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate
SMILESCCOC(=O)C1=CCC2(CC1S(=O)(=O)Cc1ccc(F)cc1Cl)OCCO2
InChIInChI=1S/C18H20ClFO6S/c1-2-24-17(21)14-5-6-18(25-7-8-26-18)10-16(14)27(22,23)11-12-3-4-13(20)9-15(12)19/h3-5,9,16H,2,6-8,10-11H2,1H3
InChIKeyLMNQIQXFQRPBJQ-UHFFFAOYSA-N
MW418.87 g/mol
LogP2.79
Rot. Bonds5

About ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate

ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate (PubChem CID 159394488) has the molecular formula C18H20ClFO6S and a molecular weight of 418.87 g/mol. Its IUPAC name is ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate
PubChem CID159394488
Molecular FormulaC18H20ClFO6S
Molecular Weight418.87 g/mol
Exact Mass418.07
IUPAC Nameethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate
SMILESCCOC(=O)C1=CCC2(CC1S(=O)(=O)Cc1ccc(F)cc1Cl)OCCO2
InChIInChI=1S/C18H20ClFO6S/c1-2-24-17(21)14-5-6-18(25-7-8-26-18)10-16(14)27(22,23)11-12-3-4-13(20)9-15(12)19/h3-5,9,16H,2,6-8,10-11H2,1H3
InChIKeyLMNQIQXFQRPBJQ-UHFFFAOYSA-N
XLogP2.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate with MolForge

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Related Compounds

ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
CID 161172356
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 (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161498307
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]-4,4-dideuteriocyclohexene-1-carboxylate
CID 25204509
ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,3-dimethoxycyclohexene-1-carboxylate
CID 134346014
ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 158167399
(6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol
CID 161332842
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 176565630

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate?
The IUPAC name of ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate (CID 159394488) is ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate.
What is the SMILES notation for ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate?
The canonical SMILES for ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate is CCOC(=O)C1=CCC2(CC1S(=O)(=O)Cc1ccc(F)cc1Cl)OCCO2.
What is the InChIKey of ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate?
The InChIKey is LMNQIQXFQRPBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO6S/c1-2-24-17(21)14-5-6-18(25-7-8-26-18)10-16(14)27(22,23)11-12-3-4-13(20)9-15(12)19/h3-5,9,16H,2,6-8,10-11H2,1H3.
What are the key properties of ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate?
ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate has a molecular weight of 418.87 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate is sourced from PubChem (CID 159394488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).