1-methoxy-1-oxobutane-2-sulfonate

C5H9O5S- — CID 20658655

IUPAC1-methoxy-1-oxobutane-2-sulfonate
SMILESCCC(C(=O)OC)S(=O)(=O)[O-]
InChIInChI=1S/C5H10O5S/c1-3-4(5(6)10-2)11(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)/p-1
InChIKeyLAHIBKMCAXMPSY-UHFFFAOYSA-M
MW181.19 g/mol
LogP-0.52
Rot. Bonds3

About 1-methoxy-1-oxobutane-2-sulfonate

1-methoxy-1-oxobutane-2-sulfonate (PubChem CID 20658655) has the molecular formula C5H9O5S- and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-methoxy-1-oxobutane-2-sulfonate.

Molecular Properties

Compound Name1-methoxy-1-oxobutane-2-sulfonate
PubChem CID20658655
Molecular FormulaC5H9O5S-
Molecular Weight181.19 g/mol
Exact Mass181.02
IUPAC Name1-methoxy-1-oxobutane-2-sulfonate
SMILESCCC(C(=O)OC)S(=O)(=O)[O-]
InChIInChI=1S/C5H10O5S/c1-3-4(5(6)10-2)11(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)/p-1
InChIKeyLAHIBKMCAXMPSY-UHFFFAOYSA-M
XLogP-0.52
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-methoxy-1-oxobutane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-oxobutane-2-sulfonate?
The IUPAC name of 1-methoxy-1-oxobutane-2-sulfonate (CID 20658655) is 1-methoxy-1-oxobutane-2-sulfonate.
What is the SMILES notation for 1-methoxy-1-oxobutane-2-sulfonate?
The canonical SMILES for 1-methoxy-1-oxobutane-2-sulfonate is CCC(C(=O)OC)S(=O)(=O)[O-].
What is the InChIKey of 1-methoxy-1-oxobutane-2-sulfonate?
The InChIKey is LAHIBKMCAXMPSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O5S/c1-3-4(5(6)10-2)11(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)/p-1.
What are the key properties of 1-methoxy-1-oxobutane-2-sulfonate?
1-methoxy-1-oxobutane-2-sulfonate has a molecular weight of 181.19 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-oxobutane-2-sulfonate is sourced from PubChem (CID 20658655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).