2,4-dichlorobutanal;sulfurous acid

C4H8Cl2O4S — CID 19787422

IUPAC2,4-dichlorobutanal;sulfurous acid
SMILESO=CC(Cl)CCCl.O=S(O)O
InChIInChI=1S/C4H6Cl2O.H2O3S/c5-2-1-4(6)3-7;1-4(2)3/h3-4H,1-2H2;(H2,1,2,3)
InChIKeyCZBOLBGXBMHEPB-UHFFFAOYSA-N
MW223.08 g/mol
LogP1.10
Rot. Bonds3

About 2,4-dichlorobutanal;sulfurous acid

2,4-dichlorobutanal;sulfurous acid (PubChem CID 19787422) has the molecular formula C4H8Cl2O4S and a molecular weight of 223.08 g/mol. Its IUPAC name is 2,4-dichlorobutanal;sulfurous acid.

Molecular Properties

Compound Name2,4-dichlorobutanal;sulfurous acid
PubChem CID19787422
Molecular FormulaC4H8Cl2O4S
Molecular Weight223.08 g/mol
Exact Mass221.95
IUPAC Name2,4-dichlorobutanal;sulfurous acid
SMILESO=CC(Cl)CCCl.O=S(O)O
InChIInChI=1S/C4H6Cl2O.H2O3S/c5-2-1-4(6)3-7;1-4(2)3/h3-4H,1-2H2;(H2,1,2,3)
InChIKeyCZBOLBGXBMHEPB-UHFFFAOYSA-N
XLogP1.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.08
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichlorobutanal;sulfurous acid?
The IUPAC name of 2,4-dichlorobutanal;sulfurous acid (CID 19787422) is 2,4-dichlorobutanal;sulfurous acid.
What is the SMILES notation for 2,4-dichlorobutanal;sulfurous acid?
The canonical SMILES for 2,4-dichlorobutanal;sulfurous acid is O=CC(Cl)CCCl.O=S(O)O.
What is the InChIKey of 2,4-dichlorobutanal;sulfurous acid?
The InChIKey is CZBOLBGXBMHEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O.H2O3S/c5-2-1-4(6)3-7;1-4(2)3/h3-4H,1-2H2;(H2,1,2,3).
What are the key properties of 2,4-dichlorobutanal;sulfurous acid?
2,4-dichlorobutanal;sulfurous acid has a molecular weight of 223.08 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorobutanal;sulfurous acid is sourced from PubChem (CID 19787422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).