diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate

C15H17ClO6S — CID 102569031

IUPACdiethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO6S/c1-3-21-13(17)15(14(18)22-4-2)9-12(15)23(19,20)11-7-5-10(16)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyIWNZBBYDESTGED-UHFFFAOYSA-N
MW360.82 g/mol
LogP2.00
Rot. Bonds6

About diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate

diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate (PubChem CID 102569031) has the molecular formula C15H17ClO6S and a molecular weight of 360.82 g/mol. Its IUPAC name is diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate
PubChem CID102569031
Molecular FormulaC15H17ClO6S
Molecular Weight360.82 g/mol
Exact Mass360.04
IUPAC Namediethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO6S/c1-3-21-13(17)15(14(18)22-4-2)9-12(15)23(19,20)11-7-5-10(16)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyIWNZBBYDESTGED-UHFFFAOYSA-N
XLogP2.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate (CID 102569031) is diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate?
The InChIKey is IWNZBBYDESTGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO6S/c1-3-21-13(17)15(14(18)22-4-2)9-12(15)23(19,20)11-7-5-10(16)6-8-11/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate?
diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate has a molecular weight of 360.82 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 102569031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).