methylsulfonyl propanoate

C4H8O4S — CID 12759518

IUPACmethylsulfonyl propanoate
SMILESCCC(=O)OS(C)(=O)=O
InChIInChI=1S/C4H8O4S/c1-3-4(5)8-9(2,6)7/h3H2,1-2H3
InChIKeyQTERPHZOMDMPJZ-UHFFFAOYSA-N
MW152.17 g/mol
LogP-0.10
Rot. Bonds2

About methylsulfonyl propanoate

methylsulfonyl propanoate (PubChem CID 12759518) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is methylsulfonyl propanoate.

Molecular Properties

Compound Namemethylsulfonyl propanoate
PubChem CID12759518
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Namemethylsulfonyl propanoate
SMILESCCC(=O)OS(C)(=O)=O
InChIInChI=1S/C4H8O4S/c1-3-4(5)8-9(2,6)7/h3H2,1-2H3
InChIKeyQTERPHZOMDMPJZ-UHFFFAOYSA-N
XLogP-0.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfonyl propanoate?
The IUPAC name of methylsulfonyl propanoate (CID 12759518) is methylsulfonyl propanoate.
What is the SMILES notation for methylsulfonyl propanoate?
The canonical SMILES for methylsulfonyl propanoate is CCC(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl propanoate?
The InChIKey is QTERPHZOMDMPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-3-4(5)8-9(2,6)7/h3H2,1-2H3.
What are the key properties of methylsulfonyl propanoate?
methylsulfonyl propanoate has a molecular weight of 152.17 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl propanoate is sourced from PubChem (CID 12759518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).