methyl 2-(4-bromophenyl)sulfonylacetate

C9H9BrO4S — CID 593405

IUPACmethyl 2-(4-bromophenyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
InChIKeyCNEVNTZDQZVZGP-UHFFFAOYSA-N
MW293.14 g/mol
LogP1.40
Rot. Bonds3

About methyl 2-(4-bromophenyl)sulfonylacetate

methyl 2-(4-bromophenyl)sulfonylacetate (PubChem CID 593405) has the molecular formula C9H9BrO4S and a molecular weight of 293.14 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)sulfonylacetate
PubChem CID593405
Molecular FormulaC9H9BrO4S
Molecular Weight293.14 g/mol
Exact Mass291.94
IUPAC Namemethyl 2-(4-bromophenyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
InChIKeyCNEVNTZDQZVZGP-UHFFFAOYSA-N
XLogP1.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)sulfonylacetate?
The IUPAC name of methyl 2-(4-bromophenyl)sulfonylacetate (CID 593405) is methyl 2-(4-bromophenyl)sulfonylacetate.
What is the SMILES notation for methyl 2-(4-bromophenyl)sulfonylacetate?
The canonical SMILES for methyl 2-(4-bromophenyl)sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)sulfonylacetate?
The InChIKey is CNEVNTZDQZVZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(4-bromophenyl)sulfonylacetate?
methyl 2-(4-bromophenyl)sulfonylacetate has a molecular weight of 293.14 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)sulfonylacetate is sourced from PubChem (CID 593405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).