(4-ethoxy-4-oxobutanoyl) sulfite

C6H9O6S- — CID 174879639

IUPAC(4-ethoxy-4-oxobutanoyl) sulfite
SMILESCCOC(=O)CCC(=O)OS(=O)[O-]
InChIInChI=1S/C6H10O6S/c1-2-11-5(7)3-4-6(8)12-13(9)10/h2-4H2,1H3,(H,9,10)/p-1
InChIKeyBHBPVWIIPKTLOH-UHFFFAOYSA-M
MW209.20 g/mol
LogP-0.33
Rot. Bonds5

About (4-ethoxy-4-oxobutanoyl) sulfite

(4-ethoxy-4-oxobutanoyl) sulfite (PubChem CID 174879639) has the molecular formula C6H9O6S- and a molecular weight of 209.20 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutanoyl) sulfite.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutanoyl) sulfite
PubChem CID174879639
Molecular FormulaC6H9O6S-
Molecular Weight209.20 g/mol
Exact Mass209.01
IUPAC Name(4-ethoxy-4-oxobutanoyl) sulfite
SMILESCCOC(=O)CCC(=O)OS(=O)[O-]
InChIInChI=1S/C6H10O6S/c1-2-11-5(7)3-4-6(8)12-13(9)10/h2-4H2,1H3,(H,9,10)/p-1
InChIKeyBHBPVWIIPKTLOH-UHFFFAOYSA-M
XLogP-0.33
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-3-oxopropane-1-sulfinate
CID 57008838
hexanoyl sulfite
CID 174493276
1-ethoxy-1-oxo-2-(sulfinatoamino)ethane
CID 91224764
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 3-(propan-2-ylideneamino)oxypropanoate
CID 15627856
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
acetic acid;ethyl 4-oxopentanoate
CID 173361245
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-oxobutanoyl) sulfite?
The IUPAC name of (4-ethoxy-4-oxobutanoyl) sulfite (CID 174879639) is (4-ethoxy-4-oxobutanoyl) sulfite.
What is the SMILES notation for (4-ethoxy-4-oxobutanoyl) sulfite?
The canonical SMILES for (4-ethoxy-4-oxobutanoyl) sulfite is CCOC(=O)CCC(=O)OS(=O)[O-].
What is the InChIKey of (4-ethoxy-4-oxobutanoyl) sulfite?
The InChIKey is BHBPVWIIPKTLOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O6S/c1-2-11-5(7)3-4-6(8)12-13(9)10/h2-4H2,1H3,(H,9,10)/p-1.
What are the key properties of (4-ethoxy-4-oxobutanoyl) sulfite?
(4-ethoxy-4-oxobutanoyl) sulfite has a molecular weight of 209.20 g/mol, XLogP of -0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutanoyl) sulfite is sourced from PubChem (CID 174879639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).