4-chlorobut-2-ene-1-sulfinic acid

C4H7ClO2S — CID 57113677

IUPAC4-chlorobut-2-ene-1-sulfinic acid
SMILESO=S(O)CC=CCCl
InChIInChI=1S/C4H7ClO2S/c5-3-1-2-4-8(6)7/h1-2H,3-4H2,(H,6,7)
InChIKeyFFEFAEPOLNITKU-UHFFFAOYSA-N
MW154.62 g/mol
LogP1.00
Rot. Bonds3

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

4-chlorobut-2-ene-1-sulfinic acid (PubChem CID 57113677) has the molecular formula C4H7ClO2S and a molecular weight of 154.62 g/mol. Its IUPAC name is 4-chlorobut-2-ene-1-sulfinic acid.

Molecular Properties

Compound Name4-chlorobut-2-ene-1-sulfinic acid
PubChem CID57113677
Molecular FormulaC4H7ClO2S
Molecular Weight154.62 g/mol
Exact Mass153.99
IUPAC Name4-chlorobut-2-ene-1-sulfinic acid
SMILESO=S(O)CC=CCCl
InChIInChI=1S/C4H7ClO2S/c5-3-1-2-4-8(6)7/h1-2H,3-4H2,(H,6,7)
InChIKeyFFEFAEPOLNITKU-UHFFFAOYSA-N
XLogP1.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.62
LogP ≤ 51.00
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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Frequently Asked Questions

What is the IUPAC name of 4-chlorobut-2-ene-1-sulfinic acid?
The IUPAC name of 4-chlorobut-2-ene-1-sulfinic acid (CID 57113677) is 4-chlorobut-2-ene-1-sulfinic acid.
What is the SMILES notation for 4-chlorobut-2-ene-1-sulfinic acid?
The canonical SMILES for 4-chlorobut-2-ene-1-sulfinic acid is O=S(O)CC=CCCl.
What is the InChIKey of 4-chlorobut-2-ene-1-sulfinic acid?
The InChIKey is FFEFAEPOLNITKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2S/c5-3-1-2-4-8(6)7/h1-2H,3-4H2,(H,6,7).
What are the key properties of 4-chlorobut-2-ene-1-sulfinic acid?
4-chlorobut-2-ene-1-sulfinic acid has a molecular weight of 154.62 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-2-ene-1-sulfinic acid is sourced from PubChem (CID 57113677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).