4,4,4-trichlorobut-2-ene-1-sulfinate

C4H4Cl3O2S- — CID 57207953

IUPAC4,4,4-trichlorobut-2-ene-1-sulfinate
SMILESO=S([O-])CC=CC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O2S/c5-4(6,7)2-1-3-10(8)9/h1-2H,3H2,(H,8,9)/p-1
InChIKeyNQBYYEKGHYADHI-UHFFFAOYSA-M
MW222.50 g/mol
LogP1.79
Rot. Bonds2

About 4,4,4-trichlorobut-2-ene-1-sulfinate

4,4,4-trichlorobut-2-ene-1-sulfinate (PubChem CID 57207953) has the molecular formula C4H4Cl3O2S- and a molecular weight of 222.50 g/mol. Its IUPAC name is 4,4,4-trichlorobut-2-ene-1-sulfinate.

Molecular Properties

Compound Name4,4,4-trichlorobut-2-ene-1-sulfinate
PubChem CID57207953
Molecular FormulaC4H4Cl3O2S-
Molecular Weight222.50 g/mol
Exact Mass220.90
IUPAC Name4,4,4-trichlorobut-2-ene-1-sulfinate
SMILESO=S([O-])CC=CC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O2S/c5-4(6,7)2-1-3-10(8)9/h1-2H,3H2,(H,8,9)/p-1
InChIKeyNQBYYEKGHYADHI-UHFFFAOYSA-M
XLogP1.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.50
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichlorobut-2-ene-1-sulfinate?
The IUPAC name of 4,4,4-trichlorobut-2-ene-1-sulfinate (CID 57207953) is 4,4,4-trichlorobut-2-ene-1-sulfinate.
What is the SMILES notation for 4,4,4-trichlorobut-2-ene-1-sulfinate?
The canonical SMILES for 4,4,4-trichlorobut-2-ene-1-sulfinate is O=S([O-])CC=CC(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichlorobut-2-ene-1-sulfinate?
The InChIKey is NQBYYEKGHYADHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5Cl3O2S/c5-4(6,7)2-1-3-10(8)9/h1-2H,3H2,(H,8,9)/p-1.
What are the key properties of 4,4,4-trichlorobut-2-ene-1-sulfinate?
4,4,4-trichlorobut-2-ene-1-sulfinate has a molecular weight of 222.50 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichlorobut-2-ene-1-sulfinate is sourced from PubChem (CID 57207953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).