methyl 4-(4-bromophenyl)sulfonylbutanoate

C11H13BrO4S — CID 43378400

IUPACmethyl 4-(4-bromophenyl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4S/c1-16-11(13)3-2-8-17(14,15)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyKUWMYOYBXPDNOT-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.18
Rot. Bonds5

About methyl 4-(4-bromophenyl)sulfonylbutanoate

methyl 4-(4-bromophenyl)sulfonylbutanoate (PubChem CID 43378400) has the molecular formula C11H13BrO4S and a molecular weight of 321.19 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)sulfonylbutanoate
PubChem CID43378400
Molecular FormulaC11H13BrO4S
Molecular Weight321.19 g/mol
Exact Mass319.97
IUPAC Namemethyl 4-(4-bromophenyl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4S/c1-16-11(13)3-2-8-17(14,15)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyKUWMYOYBXPDNOT-UHFFFAOYSA-N
XLogP2.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)sulfonylbutanoate?
The IUPAC name of methyl 4-(4-bromophenyl)sulfonylbutanoate (CID 43378400) is methyl 4-(4-bromophenyl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(4-bromophenyl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(4-bromophenyl)sulfonylbutanoate is COC(=O)CCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)sulfonylbutanoate?
The InChIKey is KUWMYOYBXPDNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4S/c1-16-11(13)3-2-8-17(14,15)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3.
What are the key properties of methyl 4-(4-bromophenyl)sulfonylbutanoate?
methyl 4-(4-bromophenyl)sulfonylbutanoate has a molecular weight of 321.19 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)sulfonylbutanoate is sourced from PubChem (CID 43378400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).