3-methoxysulfonylpropanoic acid

C4H8O5S — CID 57069470

IUPAC3-methoxysulfonylpropanoic acid
SMILESCOS(=O)(=O)CCC(=O)O
InChIInChI=1S/C4H8O5S/c1-9-10(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyGQWAFORKIGIDHS-UHFFFAOYSA-N
MW168.17 g/mol
LogP-0.56
Rot. Bonds4

About 3-methoxysulfonylpropanoic acid

3-methoxysulfonylpropanoic acid (PubChem CID 57069470) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is 3-methoxysulfonylpropanoic acid.

Molecular Properties

Compound Name3-methoxysulfonylpropanoic acid
PubChem CID57069470
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Name3-methoxysulfonylpropanoic acid
SMILESCOS(=O)(=O)CCC(=O)O
InChIInChI=1S/C4H8O5S/c1-9-10(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyGQWAFORKIGIDHS-UHFFFAOYSA-N
XLogP-0.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
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 3-methoxysulfonylpropanoic acid?
The IUPAC name of 3-methoxysulfonylpropanoic acid (CID 57069470) is 3-methoxysulfonylpropanoic acid.
What is the SMILES notation for 3-methoxysulfonylpropanoic acid?
The canonical SMILES for 3-methoxysulfonylpropanoic acid is COS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-methoxysulfonylpropanoic acid?
The InChIKey is GQWAFORKIGIDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S/c1-9-10(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6).
What are the key properties of 3-methoxysulfonylpropanoic acid?
3-methoxysulfonylpropanoic acid has a molecular weight of 168.17 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxysulfonylpropanoic acid is sourced from PubChem (CID 57069470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).