4,4,4-trichlorobut-2-ene-1-sulfinic acid

C4H5Cl3O2S — CID 57207954

IUPAC4,4,4-trichlorobut-2-ene-1-sulfinic acid
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)
InChIKeyNQBYYEKGHYADHI-UHFFFAOYSA-N
MW223.51 g/mol
LogP2.13
Rot. Bonds2

About 4,4,4-trichlorobut-2-ene-1-sulfinic acid

4,4,4-trichlorobut-2-ene-1-sulfinic acid (PubChem CID 57207954) has the molecular formula C4H5Cl3O2S and a molecular weight of 223.51 g/mol. Its IUPAC name is 4,4,4-trichlorobut-2-ene-1-sulfinic acid.

Molecular Properties

Compound Name4,4,4-trichlorobut-2-ene-1-sulfinic acid
PubChem CID57207954
Molecular FormulaC4H5Cl3O2S
Molecular Weight223.51 g/mol
Exact Mass221.91
IUPAC Name4,4,4-trichlorobut-2-ene-1-sulfinic acid
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)
InChIKeyNQBYYEKGHYADHI-UHFFFAOYSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

2-Chlorobut-2-ene-1-sulfonic acid
CID 163676180
3-Chlorobut-2-ene-1-sulfonic acid
CID 90850
4-Chlorobut-2-ene-1-sulfonic acid
CID 4306843
(Z)-3-chlorobut-2-ene-1-sulfonic acid
CID 17388659
4,4,4-Trichlorobut-2-ene-1-sulfinate
CID 57207953
Chloroform;prop-2-ene-1-sulfonic acid
CID 174491609
(E)-4-chlorobut-2-ene-1-sulfonic acid
CID 6064272
(E)-3-chlorobut-2-ene-1-sulfonic acid
CID 6163203
4-Chlorobut-2-ene-1-sulfinic acid
CID 57113677
4,4-Dichlorobut-3-ene-1-sulfinic acid
CID 57146852
3,3-Dichloroprop-2-ene-1-sulfinic acid
CID 57209825

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichlorobut-2-ene-1-sulfinic acid?
The IUPAC name of 4,4,4-trichlorobut-2-ene-1-sulfinic acid (CID 57207954) is 4,4,4-trichlorobut-2-ene-1-sulfinic acid.
What is the SMILES notation for 4,4,4-trichlorobut-2-ene-1-sulfinic acid?
The canonical SMILES for 4,4,4-trichlorobut-2-ene-1-sulfinic acid is O=S(O)CC=CC(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichlorobut-2-ene-1-sulfinic acid?
The InChIKey is NQBYYEKGHYADHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O2S/c5-4(6,7)2-1-3-10(8)9/h1-2H,3H2,(H,8,9).
What are the key properties of 4,4,4-trichlorobut-2-ene-1-sulfinic acid?
4,4,4-trichlorobut-2-ene-1-sulfinic acid has a molecular weight of 223.51 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichlorobut-2-ene-1-sulfinic acid is sourced from PubChem (CID 57207954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).