4-chlorobut-2-ene-1-sulfinate

C4H6ClO2S- — CID 57113676

IUPAC4-chlorobut-2-ene-1-sulfinate
SMILESO=S([O-])CC=CCCl
InChIInChI=1S/C4H7ClO2S/c5-3-1-2-4-8(6)7/h1-2H,3-4H2,(H,6,7)/p-1
InChIKeyFFEFAEPOLNITKU-UHFFFAOYSA-M
MW153.61 g/mol
LogP0.66
Rot. Bonds3

About 4-chlorobut-2-ene-1-sulfinate

4-chlorobut-2-ene-1-sulfinate (PubChem CID 57113676) has the molecular formula C4H6ClO2S- and a molecular weight of 153.61 g/mol. Its IUPAC name is 4-chlorobut-2-ene-1-sulfinate.

Molecular Properties

Compound Name4-chlorobut-2-ene-1-sulfinate
PubChem CID57113676
Molecular FormulaC4H6ClO2S-
Molecular Weight153.61 g/mol
Exact Mass152.98
IUPAC Name4-chlorobut-2-ene-1-sulfinate
SMILESO=S([O-])CC=CCCl
InChIInChI=1S/C4H7ClO2S/c5-3-1-2-4-8(6)7/h1-2H,3-4H2,(H,6,7)/p-1
InChIKeyFFEFAEPOLNITKU-UHFFFAOYSA-M
XLogP0.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 50.66
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-chlorobut-2-ene-1-sulfinate?
The IUPAC name of 4-chlorobut-2-ene-1-sulfinate (CID 57113676) is 4-chlorobut-2-ene-1-sulfinate.
What is the SMILES notation for 4-chlorobut-2-ene-1-sulfinate?
The canonical SMILES for 4-chlorobut-2-ene-1-sulfinate is O=S([O-])CC=CCCl.
What is the InChIKey of 4-chlorobut-2-ene-1-sulfinate?
The InChIKey is FFEFAEPOLNITKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7ClO2S/c5-3-1-2-4-8(6)7/h1-2H,3-4H2,(H,6,7)/p-1.
What are the key properties of 4-chlorobut-2-ene-1-sulfinate?
4-chlorobut-2-ene-1-sulfinate has a molecular weight of 153.61 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-2-ene-1-sulfinate is sourced from PubChem (CID 57113676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).