tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate

C19H25ClO7S — CID 54126296

IUPACtert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate
SMILESCCOc1c(S(=O)(=O)CC)ccc(C(=O)C(C(C)=O)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C19H25ClO7S/c1-7-26-17-13(28(24,25)8-2)10-9-12(15(17)20)16(22)14(11(3)21)18(23)27-19(4,5)6/h9-10,14H,7-8H2,1-6H3
InChIKeyNRESHHMIIYXWOC-UHFFFAOYSA-N
MW432.92 g/mol
LogP3.26
Rot. Bonds8

About tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate

tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate (PubChem CID 54126296) has the molecular formula C19H25ClO7S and a molecular weight of 432.92 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate
PubChem CID54126296
Molecular FormulaC19H25ClO7S
Molecular Weight432.92 g/mol
Exact Mass432.10
IUPAC Nametert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate
SMILESCCOc1c(S(=O)(=O)CC)ccc(C(=O)C(C(C)=O)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C19H25ClO7S/c1-7-26-17-13(28(24,25)8-2)10-9-12(15(17)20)16(22)14(11(3)21)18(23)27-19(4,5)6/h9-10,14H,7-8H2,1-6H3
InChIKeyNRESHHMIIYXWOC-UHFFFAOYSA-N
XLogP3.26
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate?
The IUPAC name of tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate (CID 54126296) is tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate is CCOc1c(S(=O)(=O)CC)ccc(C(=O)C(C(C)=O)C(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate?
The InChIKey is NRESHHMIIYXWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO7S/c1-7-26-17-13(28(24,25)8-2)10-9-12(15(17)20)16(22)14(11(3)21)18(23)27-19(4,5)6/h9-10,14H,7-8H2,1-6H3.
What are the key properties of tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate?
tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate has a molecular weight of 432.92 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate is sourced from PubChem (CID 54126296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).