4-chlorobut-2-ene-1-sulfonic acid

C4H7ClO3S — CID 4306843

IUPAC4-chlorobut-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)CC=CCCl
InChIInChI=1S/C4H7ClO3S/c5-3-1-2-4-9(6,7)8/h1-2H,3-4H2,(H,6,7,8)
InChIKeyFKFPZJXHYSALEG-UHFFFAOYSA-N
MW170.62 g/mol
LogP0.67
Rot. Bonds3

About 4-chlorobut-2-ene-1-sulfonic acid

4-chlorobut-2-ene-1-sulfonic acid (PubChem CID 4306843) has the molecular formula C4H7ClO3S and a molecular weight of 170.62 g/mol. Its IUPAC name is 4-chlorobut-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-chlorobut-2-ene-1-sulfonic acid
PubChem CID4306843
Molecular FormulaC4H7ClO3S
Molecular Weight170.62 g/mol
Exact Mass169.98
IUPAC Name4-chlorobut-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)CC=CCCl
InChIInChI=1S/C4H7ClO3S/c5-3-1-2-4-9(6,7)8/h1-2H,3-4H2,(H,6,7,8)
InChIKeyFKFPZJXHYSALEG-UHFFFAOYSA-N
XLogP0.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.62
LogP ≤ 50.67
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-Chloroprop-2-ene-1-sulfonyl chloride
CID 55280158
3-Chlorobut-2-ene-1-sulfonic acid
CID 90850
(E)-3-chloroprop-2-ene-1-sulfonic acid
CID 11105607
(Z)-3-chlorobut-2-ene-1-sulfonic acid
CID 17388659
(E)-3,3-dichloroprop-1-ene-1-sulfonic acid
CID 20326794
(E)-3-chloroprop-1-ene-1-sulfonic acid
CID 20326796
1-Chloroprop-2-ene-1-sulfonic acid
CID 20364287
1-Chloroprop-2-ene-1-sulfonyl chloride
CID 21419212
(E)-5-chloropent-3-ene-1-sulfonic acid
CID 21932154
3-Chloroprop-1-ene-1-sulfonic acid
CID 53688569
3-Chloroprop-2-ene-1-sulfonic acid
CID 54527472
4-Chlorobut-2-ene-1-sulfinate
CID 57113676

Frequently Asked Questions

What is the IUPAC name of 4-chlorobut-2-ene-1-sulfonic acid?
The IUPAC name of 4-chlorobut-2-ene-1-sulfonic acid (CID 4306843) is 4-chlorobut-2-ene-1-sulfonic acid.
What is the SMILES notation for 4-chlorobut-2-ene-1-sulfonic acid?
The canonical SMILES for 4-chlorobut-2-ene-1-sulfonic acid is O=S(=O)(O)CC=CCCl.
What is the InChIKey of 4-chlorobut-2-ene-1-sulfonic acid?
The InChIKey is FKFPZJXHYSALEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO3S/c5-3-1-2-4-9(6,7)8/h1-2H,3-4H2,(H,6,7,8).
What are the key properties of 4-chlorobut-2-ene-1-sulfonic acid?
4-chlorobut-2-ene-1-sulfonic acid has a molecular weight of 170.62 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-2-ene-1-sulfonic acid is sourced from PubChem (CID 4306843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).