3-chloroprop-2-ene-1-sulfonic acid

C3H5ClO3S — CID 54527472

IUPAC3-chloroprop-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)CC=CCl
InChIInChI=1S/C3H5ClO3S/c4-2-1-3-8(5,6)7/h1-2H,3H2,(H,5,6,7)
InChIKeyYUDHKKOIWLKWEB-UHFFFAOYSA-N
MW156.59 g/mol
LogP0.63
Rot. Bonds2

About 3-chloroprop-2-ene-1-sulfonic acid

3-chloroprop-2-ene-1-sulfonic acid (PubChem CID 54527472) has the molecular formula C3H5ClO3S and a molecular weight of 156.59 g/mol. Its IUPAC name is 3-chloroprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-chloroprop-2-ene-1-sulfonic acid
PubChem CID54527472
Molecular FormulaC3H5ClO3S
Molecular Weight156.59 g/mol
Exact Mass155.96
IUPAC Name3-chloroprop-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)CC=CCl
InChIInChI=1S/C3H5ClO3S/c4-2-1-3-8(5,6)7/h1-2H,3H2,(H,5,6,7)
InChIKeyYUDHKKOIWLKWEB-UHFFFAOYSA-N
XLogP0.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.59
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-2-ene-1-sulfonic acid?
The IUPAC name of 3-chloroprop-2-ene-1-sulfonic acid (CID 54527472) is 3-chloroprop-2-ene-1-sulfonic acid.
What is the SMILES notation for 3-chloroprop-2-ene-1-sulfonic acid?
The canonical SMILES for 3-chloroprop-2-ene-1-sulfonic acid is O=S(=O)(O)CC=CCl.
What is the InChIKey of 3-chloroprop-2-ene-1-sulfonic acid?
The InChIKey is YUDHKKOIWLKWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO3S/c4-2-1-3-8(5,6)7/h1-2H,3H2,(H,5,6,7).
What are the key properties of 3-chloroprop-2-ene-1-sulfonic acid?
3-chloroprop-2-ene-1-sulfonic acid has a molecular weight of 156.59 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 54527472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).