methyl 3-sulfonylpropanoate

C4H6O4S — CID 19980037

IUPACmethyl 3-sulfonylpropanoate
SMILESCOC(=O)CC=S(=O)=O
InChIInChI=1S/C4H6O4S/c1-8-4(5)2-3-9(6)7/h3H,2H2,1H3
InChIKeyNHDPQGIRDUMDLY-UHFFFAOYSA-N
MW150.16 g/mol
LogP-0.77
Rot. Bonds2

About methyl 3-sulfonylpropanoate

methyl 3-sulfonylpropanoate (PubChem CID 19980037) has the molecular formula C4H6O4S and a molecular weight of 150.16 g/mol. Its IUPAC name is methyl 3-sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-sulfonylpropanoate
PubChem CID19980037
Molecular FormulaC4H6O4S
Molecular Weight150.16 g/mol
Exact Mass150.00
IUPAC Namemethyl 3-sulfonylpropanoate
SMILESCOC(=O)CC=S(=O)=O
InChIInChI=1S/C4H6O4S/c1-8-4(5)2-3-9(6)7/h3H,2H2,1H3
InChIKeyNHDPQGIRDUMDLY-UHFFFAOYSA-N
XLogP-0.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 5-0.77
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 3-sulfonylpropanoate?
The IUPAC name of methyl 3-sulfonylpropanoate (CID 19980037) is methyl 3-sulfonylpropanoate.
What is the SMILES notation for methyl 3-sulfonylpropanoate?
The canonical SMILES for methyl 3-sulfonylpropanoate is COC(=O)CC=S(=O)=O.
What is the InChIKey of methyl 3-sulfonylpropanoate?
The InChIKey is NHDPQGIRDUMDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S/c1-8-4(5)2-3-9(6)7/h3H,2H2,1H3.
What are the key properties of methyl 3-sulfonylpropanoate?
methyl 3-sulfonylpropanoate has a molecular weight of 150.16 g/mol, XLogP of -0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-sulfonylpropanoate is sourced from PubChem (CID 19980037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).