ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate

C17H15BrO5S — CID 141375236

IUPACethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15BrO5S/c1-2-23-17(20)16(15(19)12-8-10-13(18)11-9-12)24(21,22)14-6-4-3-5-7-14/h3-11,16H,2H2,1H3
InChIKeyMJFCZPAWJVHYHI-UHFFFAOYSA-N
MW411.27 g/mol
LogP3.04
Rot. Bonds6

About ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate

ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate (PubChem CID 141375236) has the molecular formula C17H15BrO5S and a molecular weight of 411.27 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate
PubChem CID141375236
Molecular FormulaC17H15BrO5S
Molecular Weight411.27 g/mol
Exact Mass409.98
IUPAC Nameethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15BrO5S/c1-2-23-17(20)16(15(19)12-8-10-13(18)11-9-12)24(21,22)14-6-4-3-5-7-14/h3-11,16H,2H2,1H3
InChIKeyMJFCZPAWJVHYHI-UHFFFAOYSA-N
XLogP3.04
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate (CID 141375236) is ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate?
The InChIKey is MJFCZPAWJVHYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5S/c1-2-23-17(20)16(15(19)12-8-10-13(18)11-9-12)24(21,22)14-6-4-3-5-7-14/h3-11,16H,2H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate?
ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate has a molecular weight of 411.27 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate is sourced from PubChem (CID 141375236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).