3-methoxy-3-oxopropane-1-sulfinic acid

C4H8O4S — CID 11469356

IUPAC3-methoxy-3-oxopropane-1-sulfinic acid
SMILESCOC(=O)CCS(=O)O
InChIInChI=1S/C4H8O4S/c1-8-4(5)2-3-9(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyUZMMFSDVODXBFS-UHFFFAOYSA-N
MW152.17 g/mol
LogP-0.23
Rot. Bonds3

About 3-methoxy-3-oxopropane-1-sulfinic acid

3-methoxy-3-oxopropane-1-sulfinic acid (PubChem CID 11469356) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is 3-methoxy-3-oxopropane-1-sulfinic acid.

Molecular Properties

Compound Name3-methoxy-3-oxopropane-1-sulfinic acid
PubChem CID11469356
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Name3-methoxy-3-oxopropane-1-sulfinic acid
SMILESCOC(=O)CCS(=O)O
InChIInChI=1S/C4H8O4S/c1-8-4(5)2-3-9(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyUZMMFSDVODXBFS-UHFFFAOYSA-N
XLogP-0.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-oxopropane-1-sulfinic acid?
The IUPAC name of 3-methoxy-3-oxopropane-1-sulfinic acid (CID 11469356) is 3-methoxy-3-oxopropane-1-sulfinic acid.
What is the SMILES notation for 3-methoxy-3-oxopropane-1-sulfinic acid?
The canonical SMILES for 3-methoxy-3-oxopropane-1-sulfinic acid is COC(=O)CCS(=O)O.
What is the InChIKey of 3-methoxy-3-oxopropane-1-sulfinic acid?
The InChIKey is UZMMFSDVODXBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-8-4(5)2-3-9(6)7/h2-3H2,1H3,(H,6,7).
What are the key properties of 3-methoxy-3-oxopropane-1-sulfinic acid?
3-methoxy-3-oxopropane-1-sulfinic acid has a molecular weight of 152.17 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-oxopropane-1-sulfinic acid is sourced from PubChem (CID 11469356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).