ethyl 2-(4-bromophenyl)sulfonylpropanoate

C11H13BrO4S — CID 11782207

IUPACethyl 2-(4-bromophenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4S/c1-3-16-11(13)8(2)17(14,15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3
InChIKeyFGXNKLBJPRPHRS-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.17
Rot. Bonds4

About ethyl 2-(4-bromophenyl)sulfonylpropanoate

ethyl 2-(4-bromophenyl)sulfonylpropanoate (PubChem CID 11782207) has the molecular formula C11H13BrO4S and a molecular weight of 321.19 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)sulfonylpropanoate
PubChem CID11782207
Molecular FormulaC11H13BrO4S
Molecular Weight321.19 g/mol
Exact Mass319.97
IUPAC Nameethyl 2-(4-bromophenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4S/c1-3-16-11(13)8(2)17(14,15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3
InChIKeyFGXNKLBJPRPHRS-UHFFFAOYSA-N
XLogP2.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)sulfonylpropanoate?
The IUPAC name of ethyl 2-(4-bromophenyl)sulfonylpropanoate (CID 11782207) is ethyl 2-(4-bromophenyl)sulfonylpropanoate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)sulfonylpropanoate?
The canonical SMILES for ethyl 2-(4-bromophenyl)sulfonylpropanoate is CCOC(=O)C(C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)sulfonylpropanoate?
The InChIKey is FGXNKLBJPRPHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4S/c1-3-16-11(13)8(2)17(14,15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenyl)sulfonylpropanoate?
ethyl 2-(4-bromophenyl)sulfonylpropanoate has a molecular weight of 321.19 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)sulfonylpropanoate is sourced from PubChem (CID 11782207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).