4,4-dichlorobut-3-ene-1-sulfinic acid

C4H6Cl2O2S — CID 57146852

IUPAC4,4-dichlorobut-3-ene-1-sulfinic acid
SMILESO=S(O)CCC=C(Cl)Cl
InChIInChI=1S/C4H6Cl2O2S/c5-4(6)2-1-3-9(7)8/h2H,1,3H2,(H,7,8)
InChIKeyGRIBNXVQPDQMIR-UHFFFAOYSA-N
MW189.06 g/mol
LogP1.92
Rot. Bonds3

About 4,4-dichlorobut-3-ene-1-sulfinic acid

4,4-dichlorobut-3-ene-1-sulfinic acid (PubChem CID 57146852) has the molecular formula C4H6Cl2O2S and a molecular weight of 189.06 g/mol. Its IUPAC name is 4,4-dichlorobut-3-ene-1-sulfinic acid.

Molecular Properties

Compound Name4,4-dichlorobut-3-ene-1-sulfinic acid
PubChem CID57146852
Molecular FormulaC4H6Cl2O2S
Molecular Weight189.06 g/mol
Exact Mass187.95
IUPAC Name4,4-dichlorobut-3-ene-1-sulfinic acid
SMILESO=S(O)CCC=C(Cl)Cl
InChIInChI=1S/C4H6Cl2O2S/c5-4(6)2-1-3-9(7)8/h2H,1,3H2,(H,7,8)
InChIKeyGRIBNXVQPDQMIR-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4,4-dichlorobut-3-ene-1-sulfinic acid?
The IUPAC name of 4,4-dichlorobut-3-ene-1-sulfinic acid (CID 57146852) is 4,4-dichlorobut-3-ene-1-sulfinic acid.
What is the SMILES notation for 4,4-dichlorobut-3-ene-1-sulfinic acid?
The canonical SMILES for 4,4-dichlorobut-3-ene-1-sulfinic acid is O=S(O)CCC=C(Cl)Cl.
What is the InChIKey of 4,4-dichlorobut-3-ene-1-sulfinic acid?
The InChIKey is GRIBNXVQPDQMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O2S/c5-4(6)2-1-3-9(7)8/h2H,1,3H2,(H,7,8).
What are the key properties of 4,4-dichlorobut-3-ene-1-sulfinic acid?
4,4-dichlorobut-3-ene-1-sulfinic acid has a molecular weight of 189.06 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichlorobut-3-ene-1-sulfinic acid is sourced from PubChem (CID 57146852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).