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

C19H22F2O7S — CID 158167399

IUPACethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccccc1OC(F)F)OCCO2
InChIInChI=1S/C19H22F2O7S/c1-2-25-17(22)14-11-19(26-9-10-27-19)8-7-16(14)29(23,24)12-13-5-3-4-6-15(13)28-18(20)21/h3-6,11,16,18H,2,7-10,12H2,1H3
InChIKeyFXAAGABXJDJZNG-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.60
Rot. Bonds7

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

ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 158167399) has the molecular formula C19H22F2O7S and a molecular weight of 432.44 g/mol. Its IUPAC name is ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID158167399
Molecular FormulaC19H22F2O7S
Molecular Weight432.44 g/mol
Exact Mass432.11
IUPAC Nameethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccccc1OC(F)F)OCCO2
InChIInChI=1S/C19H22F2O7S/c1-2-25-17(22)14-11-19(26-9-10-27-19)8-7-16(14)29(23,24)12-13-5-3-4-6-15(13)28-18(20)21/h3-6,11,16,18H,2,7-10,12H2,1H3
InChIKeyFXAAGABXJDJZNG-UHFFFAOYSA-N
XLogP2.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate with MolForge

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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-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161498307
ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 162124605
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 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
CID 161172356
ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate
CID 18434803
N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide
CID 142051564
2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid
CID 54111128
ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193157
ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
CID 134643009
N-[[2-(difluoromethoxy)phenyl]methyl]-3-methylsulfonylazetidine-1-carboxamide
CID 122154861

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 158167399) is ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccccc1OC(F)F)OCCO2.
What is the InChIKey of ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is FXAAGABXJDJZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O7S/c1-2-25-17(22)14-11-19(26-9-10-27-19)8-7-16(14)29(23,24)12-13-5-3-4-6-15(13)28-18(20)21/h3-6,11,16,18H,2,7-10,12H2,1H3.
What are the key properties of ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 432.44 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 158167399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).