3-ethoxy-3-oxopropane-1-sulfinate

C5H9O4S- — CID 57008838

IUPAC3-ethoxy-3-oxopropane-1-sulfinate
SMILESCCOC(=O)CCS(=O)[O-]
InChIInChI=1S/C5H10O4S/c1-2-9-5(6)3-4-10(7)8/h2-4H2,1H3,(H,7,8)/p-1
InChIKeyPVMTUWMYPKLZHF-UHFFFAOYSA-M
MW165.19 g/mol
LogP-0.18
Rot. Bonds4

About 3-ethoxy-3-oxopropane-1-sulfinate

3-ethoxy-3-oxopropane-1-sulfinate (PubChem CID 57008838) has the molecular formula C5H9O4S- and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-ethoxy-3-oxopropane-1-sulfinate.

Molecular Properties

Compound Name3-ethoxy-3-oxopropane-1-sulfinate
PubChem CID57008838
Molecular FormulaC5H9O4S-
Molecular Weight165.19 g/mol
Exact Mass165.02
IUPAC Name3-ethoxy-3-oxopropane-1-sulfinate
SMILESCCOC(=O)CCS(=O)[O-]
InChIInChI=1S/C5H10O4S/c1-2-9-5(6)3-4-10(7)8/h2-4H2,1H3,(H,7,8)/p-1
InChIKeyPVMTUWMYPKLZHF-UHFFFAOYSA-M
XLogP-0.18
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-3-oxopropane-1-sulfinate
CID 91355444
3-(2-methylbutoxy)-3-oxopropane-1-sulfinate
CID 91307633
(4-ethoxy-4-oxobutanoyl) sulfite
CID 174879639
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
diethyl icosanedioate
CID 5058538
ethyl 3-hydroxypropanoate
CID 160663371
ethyl 3-cyclohexylsulfinylpropanoate
CID 11436210
4-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 144684303
1-ethoxy-1-oxo-2-(sulfinatoamino)ethane
CID 91224764
ethyl 3-sulfanylpropanoate
CID 21625

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxopropane-1-sulfinate?
The IUPAC name of 3-ethoxy-3-oxopropane-1-sulfinate (CID 57008838) is 3-ethoxy-3-oxopropane-1-sulfinate.
What is the SMILES notation for 3-ethoxy-3-oxopropane-1-sulfinate?
The canonical SMILES for 3-ethoxy-3-oxopropane-1-sulfinate is CCOC(=O)CCS(=O)[O-].
What is the InChIKey of 3-ethoxy-3-oxopropane-1-sulfinate?
The InChIKey is PVMTUWMYPKLZHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S/c1-2-9-5(6)3-4-10(7)8/h2-4H2,1H3,(H,7,8)/p-1.
What are the key properties of 3-ethoxy-3-oxopropane-1-sulfinate?
3-ethoxy-3-oxopropane-1-sulfinate has a molecular weight of 165.19 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxopropane-1-sulfinate is sourced from PubChem (CID 57008838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).