3-methoxy-3-oxopropane-1-sulfonic acid

C4H8O5S — CID 54514420

IUPAC3-methoxy-3-oxopropane-1-sulfonic acid
SMILESCOC(=O)CCS(=O)(=O)O
InChIInChI=1S/C4H8O5S/c1-9-4(5)2-3-10(6,7)8/h2-3H2,1H3,(H,6,7,8)
InChIKeyYLKGJIWCQSXGTQ-UHFFFAOYSA-N
MW168.17 g/mol
LogP-0.56
Rot. Bonds3

About 3-methoxy-3-oxopropane-1-sulfonic acid

3-methoxy-3-oxopropane-1-sulfonic acid (PubChem CID 54514420) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is 3-methoxy-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-methoxy-3-oxopropane-1-sulfonic acid
PubChem CID54514420
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Name3-methoxy-3-oxopropane-1-sulfonic acid
SMILESCOC(=O)CCS(=O)(=O)O
InChIInChI=1S/C4H8O5S/c1-9-4(5)2-3-10(6,7)8/h2-3H2,1H3,(H,6,7,8)
InChIKeyYLKGJIWCQSXGTQ-UHFFFAOYSA-N
XLogP-0.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-methoxy-3-oxopropane-1-sulfonic acid (CID 54514420) is 3-methoxy-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-methoxy-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-methoxy-3-oxopropane-1-sulfonic acid is COC(=O)CCS(=O)(=O)O.
What is the InChIKey of 3-methoxy-3-oxopropane-1-sulfonic acid?
The InChIKey is YLKGJIWCQSXGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S/c1-9-4(5)2-3-10(6,7)8/h2-3H2,1H3,(H,6,7,8).
What are the key properties of 3-methoxy-3-oxopropane-1-sulfonic acid?
3-methoxy-3-oxopropane-1-sulfonic acid has a molecular weight of 168.17 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 54514420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).