diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate

C21H20ClFO6S — CID 102570328

IUPACdiethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2cccc(F)c2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClFO6S/c1-3-28-19(24)21(20(25)29-4-2)17(13-6-5-7-15(23)12-13)18(21)30(26,27)16-10-8-14(22)9-11-16/h5-12,17-18H,3-4H2,1-2H3
InChIKeyJIXFFOIWDGJEHI-UHFFFAOYSA-N
MW454.90 g/mol
LogP3.53
Rot. Bonds7

About diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate

diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate (PubChem CID 102570328) has the molecular formula C21H20ClFO6S and a molecular weight of 454.90 g/mol. Its IUPAC name is diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
PubChem CID102570328
Molecular FormulaC21H20ClFO6S
Molecular Weight454.90 g/mol
Exact Mass454.07
IUPAC Namediethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2cccc(F)c2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClFO6S/c1-3-28-19(24)21(20(25)29-4-2)17(13-6-5-7-15(23)12-13)18(21)30(26,27)16-10-8-14(22)9-11-16/h5-12,17-18H,3-4H2,1-2H3
InChIKeyJIXFFOIWDGJEHI-UHFFFAOYSA-N
XLogP3.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2R,3R)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124745073
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 124745295
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 102568833
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 124748637
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569033
ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569729
ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124746458

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate (CID 102570328) is diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2cccc(F)c2)C1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is JIXFFOIWDGJEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFO6S/c1-3-28-19(24)21(20(25)29-4-2)17(13-6-5-7-15(23)12-13)18(21)30(26,27)16-10-8-14(22)9-11-16/h5-12,17-18H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate?
diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 454.90 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 102570328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).