methyl 4-sulfonylbutanoate

C5H8O4S — CID 141263611

IUPACmethyl 4-sulfonylbutanoate
SMILESCOC(=O)CCC=S(=O)=O
InChIInChI=1S/C5H8O4S/c1-9-5(6)3-2-4-10(7)8/h4H,2-3H2,1H3
InChIKeyQFUFZLYQEQPRRW-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.38
Rot. Bonds3

About methyl 4-sulfonylbutanoate

methyl 4-sulfonylbutanoate (PubChem CID 141263611) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is methyl 4-sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-sulfonylbutanoate
PubChem CID141263611
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Namemethyl 4-sulfonylbutanoate
SMILESCOC(=O)CCC=S(=O)=O
InChIInChI=1S/C5H8O4S/c1-9-5(6)3-2-4-10(7)8/h4H,2-3H2,1H3
InChIKeyQFUFZLYQEQPRRW-UHFFFAOYSA-N
XLogP-0.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-sulfonylbutanoate?
The IUPAC name of methyl 4-sulfonylbutanoate (CID 141263611) is methyl 4-sulfonylbutanoate.
What is the SMILES notation for methyl 4-sulfonylbutanoate?
The canonical SMILES for methyl 4-sulfonylbutanoate is COC(=O)CCC=S(=O)=O.
What is the InChIKey of methyl 4-sulfonylbutanoate?
The InChIKey is QFUFZLYQEQPRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-9-5(6)3-2-4-10(7)8/h4H,2-3H2,1H3.
What are the key properties of methyl 4-sulfonylbutanoate?
methyl 4-sulfonylbutanoate has a molecular weight of 164.18 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-sulfonylbutanoate is sourced from PubChem (CID 141263611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).