ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C18H19F3O6S — CID 161498307

IUPACethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1cc(F)c(F)cc1F)OCCO2
InChIInChI=1S/C18H19F3O6S/c1-2-25-17(22)12-9-18(26-5-6-27-18)4-3-16(12)28(23,24)10-11-7-14(20)15(21)8-13(11)19/h7-9,16H,2-6,10H2,1H3
InChIKeyWGMUODMANTZVTQ-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.41
Rot. Bonds5

About ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 161498307) has the molecular formula C18H19F3O6S and a molecular weight of 420.41 g/mol. Its IUPAC name is ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID161498307
Molecular FormulaC18H19F3O6S
Molecular Weight420.41 g/mol
Exact Mass420.09
IUPAC Nameethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1cc(F)c(F)cc1F)OCCO2
InChIInChI=1S/C18H19F3O6S/c1-2-25-17(22)12-9-18(26-5-6-27-18)4-3-16(12)28(23,24)10-11-7-14(20)15(21)8-13(11)19/h7-9,16H,2-6,10H2,1H3
InChIKeyWGMUODMANTZVTQ-UHFFFAOYSA-N
XLogP2.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-[(2-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 159883550
ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 159403218
ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 158167399
ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161368737
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 (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134473003
ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 162124605
ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 16661983
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)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
CID 161172356
8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 123758899

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 161498307) is ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1cc(F)c(F)cc1F)OCCO2.
What is the InChIKey of ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is WGMUODMANTZVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O6S/c1-2-25-17(22)12-9-18(26-5-6-27-18)4-3-16(12)28(23,24)10-11-7-14(20)15(21)8-13(11)19/h7-9,16H,2-6,10H2,1H3.
What are the key properties of ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 420.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 161498307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).