phenacyl 3-(4-bromophenyl)sulfonylpropanoate

C17H15BrO5S — CID 2268838

IUPACphenacyl 3-(4-bromophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C17H15BrO5S/c18-14-6-8-15(9-7-14)24(21,22)11-10-17(20)23-12-16(19)13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyFGPZWFBVXZPUSS-UHFFFAOYSA-N
MW411.27 g/mol
LogP3.04
Rot. Bonds7

About phenacyl 3-(4-bromophenyl)sulfonylpropanoate

phenacyl 3-(4-bromophenyl)sulfonylpropanoate (PubChem CID 2268838) has the molecular formula C17H15BrO5S and a molecular weight of 411.27 g/mol. Its IUPAC name is phenacyl 3-(4-bromophenyl)sulfonylpropanoate.

Molecular Properties

Compound Namephenacyl 3-(4-bromophenyl)sulfonylpropanoate
PubChem CID2268838
Molecular FormulaC17H15BrO5S
Molecular Weight411.27 g/mol
Exact Mass409.98
IUPAC Namephenacyl 3-(4-bromophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C17H15BrO5S/c18-14-6-8-15(9-7-14)24(21,22)11-10-17(20)23-12-16(19)13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyFGPZWFBVXZPUSS-UHFFFAOYSA-N
XLogP3.04
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of phenacyl 3-(4-bromophenyl)sulfonylpropanoate?
The IUPAC name of phenacyl 3-(4-bromophenyl)sulfonylpropanoate (CID 2268838) is phenacyl 3-(4-bromophenyl)sulfonylpropanoate.
What is the SMILES notation for phenacyl 3-(4-bromophenyl)sulfonylpropanoate?
The canonical SMILES for phenacyl 3-(4-bromophenyl)sulfonylpropanoate is O=C(CCS(=O)(=O)c1ccc(Br)cc1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 3-(4-bromophenyl)sulfonylpropanoate?
The InChIKey is FGPZWFBVXZPUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5S/c18-14-6-8-15(9-7-14)24(21,22)11-10-17(20)23-12-16(19)13-4-2-1-3-5-13/h1-9H,10-12H2.
What are the key properties of phenacyl 3-(4-bromophenyl)sulfonylpropanoate?
phenacyl 3-(4-bromophenyl)sulfonylpropanoate has a molecular weight of 411.27 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-(4-bromophenyl)sulfonylpropanoate is sourced from PubChem (CID 2268838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).