tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate

C20H23BrO4S — CID 20693364

IUPACtert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrO4S/c1-20(2,3)25-19(22)16(13-15-7-5-4-6-8-15)14-26(23,24)18-11-9-17(21)10-12-18/h4-12,16H,13-14H2,1-3H3
InChIKeyWULPDABOSHQYHY-UHFFFAOYSA-N
MW439.37 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate

tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate (PubChem CID 20693364) has the molecular formula C20H23BrO4S and a molecular weight of 439.37 g/mol. Its IUPAC name is tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate
PubChem CID20693364
Molecular FormulaC20H23BrO4S
Molecular Weight439.37 g/mol
Exact Mass438.05
IUPAC Nametert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrO4S/c1-20(2,3)25-19(22)16(13-15-7-5-4-6-8-15)14-26(23,24)18-11-9-17(21)10-12-18/h4-12,16H,13-14H2,1-3H3
InChIKeyWULPDABOSHQYHY-UHFFFAOYSA-N
XLogP4.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate?
The IUPAC name of tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate (CID 20693364) is tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate.
What is the SMILES notation for tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate?
The canonical SMILES for tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate?
The InChIKey is WULPDABOSHQYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO4S/c1-20(2,3)25-19(22)16(13-15-7-5-4-6-8-15)14-26(23,24)18-11-9-17(21)10-12-18/h4-12,16H,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate?
tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate has a molecular weight of 439.37 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-3-(4-bromophenyl)sulfonylpropanoate is sourced from PubChem (CID 20693364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).