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

C4H7ClO3S — CID 156705139

IUPAC1-chlorobut-2-ene-1-sulfonic acid
SMILESCC=CC(Cl)S(=O)(=O)O
InChIInChI=1S/C4H7ClO3S/c1-2-3-4(5)9(6,7)8/h2-4H,1H3,(H,6,7,8)
InChIKeyNYAWAWUVCMJFFI-UHFFFAOYSA-N
MW170.62 g/mol
LogP1.02
Rot. Bonds2

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

1-chlorobut-2-ene-1-sulfonic acid (PubChem CID 156705139) has the molecular formula C4H7ClO3S and a molecular weight of 170.62 g/mol. Its IUPAC name is 1-chlorobut-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-chlorobut-2-ene-1-sulfonic acid
PubChem CID156705139
Molecular FormulaC4H7ClO3S
Molecular Weight170.62 g/mol
Exact Mass169.98
IUPAC Name1-chlorobut-2-ene-1-sulfonic acid
SMILESCC=CC(Cl)S(=O)(=O)O
InChIInChI=1S/C4H7ClO3S/c1-2-3-4(5)9(6,7)8/h2-4H,1H3,(H,6,7,8)
InChIKeyNYAWAWUVCMJFFI-UHFFFAOYSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.62
LogP ≤ 51.02
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-Chlorobut-2-ene-1-sulfonic acid
CID 90850
4-Chlorobut-2-ene-1-sulfonic acid
CID 4306843
(E)-3-chloroprop-2-ene-1-sulfonic acid
CID 11105607
(Z)-3-chlorobut-2-ene-1-sulfonic acid
CID 17388659
(Z)-3-chloro-2-methylprop-2-ene-1-sulfonic acid
CID 20242370
(E)-3-chloroprop-1-ene-1-sulfonic acid
CID 20326796
1-Chloroprop-2-ene-1-sulfonic acid
CID 20364287
3-Chloroprop-1-ene-1-sulfonic acid
CID 53688569
3-Chloro-1-methylsulfonylprop-1-ene
CID 53840424
3-Chloro-2-methylprop-2-ene-1-sulfonic acid
CID 54440796
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 1-chlorobut-2-ene-1-sulfonic acid?
The IUPAC name of 1-chlorobut-2-ene-1-sulfonic acid (CID 156705139) is 1-chlorobut-2-ene-1-sulfonic acid.
What is the SMILES notation for 1-chlorobut-2-ene-1-sulfonic acid?
The canonical SMILES for 1-chlorobut-2-ene-1-sulfonic acid is CC=CC(Cl)S(=O)(=O)O.
What is the InChIKey of 1-chlorobut-2-ene-1-sulfonic acid?
The InChIKey is NYAWAWUVCMJFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO3S/c1-2-3-4(5)9(6,7)8/h2-4H,1H3,(H,6,7,8).
What are the key properties of 1-chlorobut-2-ene-1-sulfonic acid?
1-chlorobut-2-ene-1-sulfonic acid has a molecular weight of 170.62 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobut-2-ene-1-sulfonic acid is sourced from PubChem (CID 156705139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).