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

C3H5ClO3S — CID 55301292

IUPAC3-chloroprop-1-ene-2-sulfonic acid
SMILESC=C(CCl)S(=O)(=O)O
InChIInChI=1S/C3H5ClO3S/c1-3(2-4)8(5,6)7/h1-2H2,(H,5,6,7)
InChIKeyDMNXWOHIXLINFW-UHFFFAOYSA-N
MW156.59 g/mol
LogP0.63
Rot. Bonds2

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

3-chloroprop-1-ene-2-sulfonic acid (PubChem CID 55301292) has the molecular formula C3H5ClO3S and a molecular weight of 156.59 g/mol. Its IUPAC name is 3-chloroprop-1-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-chloroprop-1-ene-2-sulfonic acid
PubChem CID55301292
Molecular FormulaC3H5ClO3S
Molecular Weight156.59 g/mol
Exact Mass155.96
IUPAC Name3-chloroprop-1-ene-2-sulfonic acid
SMILESC=C(CCl)S(=O)(=O)O
InChIInChI=1S/C3H5ClO3S/c1-3(2-4)8(5,6)7/h1-2H2,(H,5,6,7)
InChIKeyDMNXWOHIXLINFW-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-1-ene-2-sulfonic acid?
The IUPAC name of 3-chloroprop-1-ene-2-sulfonic acid (CID 55301292) is 3-chloroprop-1-ene-2-sulfonic acid.
What is the SMILES notation for 3-chloroprop-1-ene-2-sulfonic acid?
The canonical SMILES for 3-chloroprop-1-ene-2-sulfonic acid is C=C(CCl)S(=O)(=O)O.
What is the InChIKey of 3-chloroprop-1-ene-2-sulfonic acid?
The InChIKey is DMNXWOHIXLINFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO3S/c1-3(2-4)8(5,6)7/h1-2H2,(H,5,6,7).
What are the key properties of 3-chloroprop-1-ene-2-sulfonic acid?
3-chloroprop-1-ene-2-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-1-ene-2-sulfonic acid is sourced from PubChem (CID 55301292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).