ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate

C20H22ClFO7S — CID 159038816

IUPACethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccc(F)cc1Cl)OC1COCC1O2
InChIInChI=1S/C20H22ClFO7S/c1-2-27-19(23)14-8-20(28-16-9-26-10-17(16)29-20)6-5-18(14)30(24,25)11-12-3-4-13(22)7-15(12)21/h3-4,7-8,16-18H,2,5-6,9-11H2,1H3
InChIKeyJVUCFOYNIKWFSQ-UHFFFAOYSA-N
MW460.91 g/mol
LogP2.56
Rot. Bonds5

About ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate

ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate (PubChem CID 159038816) has the molecular formula C20H22ClFO7S and a molecular weight of 460.91 g/mol. Its IUPAC name is ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate
PubChem CID159038816
Molecular FormulaC20H22ClFO7S
Molecular Weight460.91 g/mol
Exact Mass460.08
IUPAC Nameethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccc(F)cc1Cl)OC1COCC1O2
InChIInChI=1S/C20H22ClFO7S/c1-2-27-19(23)14-8-20(28-16-9-26-10-17(16)29-20)6-5-18(14)30(24,25)11-12-3-4-13(22)7-15(12)21/h3-4,7-8,16-18H,2,5-6,9-11H2,1H3
InChIKeyJVUCFOYNIKWFSQ-UHFFFAOYSA-N
XLogP2.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate with MolForge

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Related Compounds

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 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
CID 161172356
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 7-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-8-ene-8-carboxylate
CID 159394488
ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161498307
ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193961
ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161368737
ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193157
ethyl 8-[(2-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 159883550
ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 158167399
ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 159403218
ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 16661983

Frequently Asked Questions

What is the IUPAC name of ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate?
The IUPAC name of 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) is ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate.
What is the SMILES notation for ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate?
The canonical SMILES for ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccc(F)cc1Cl)OC1COCC1O2.
What is the InChIKey of ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate?
The InChIKey is JVUCFOYNIKWFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFO7S/c1-2-27-19(23)14-8-20(28-16-9-26-10-17(16)29-20)6-5-18(14)30(24,25)11-12-3-4-13(22)7-15(12)21/h3-4,7-8,16-18H,2,5-6,9-11H2,1H3.
What are the key properties of ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate?
ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate has a molecular weight of 460.91 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate is sourced from PubChem (CID 159038816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).