2,3,3-trichloroprop-2-ene-1-sulfonic acid

C3H3Cl3O3S — CID 6455164

IUPAC2,3,3-trichloroprop-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)CC(Cl)=C(Cl)Cl
InChIInChI=1S/C3H3Cl3O3S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,7,8,9)
InChIKeyGLDBPELSAPUAFU-UHFFFAOYSA-N
MW225.48 g/mol
LogP1.76
Rot. Bonds2

About 2,3,3-trichloroprop-2-ene-1-sulfonic acid

2,3,3-trichloroprop-2-ene-1-sulfonic acid (PubChem CID 6455164) has the molecular formula C3H3Cl3O3S and a molecular weight of 225.48 g/mol. Its IUPAC name is 2,3,3-trichloroprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name2,3,3-trichloroprop-2-ene-1-sulfonic acid
PubChem CID6455164
Molecular FormulaC3H3Cl3O3S
Molecular Weight225.48 g/mol
Exact Mass223.89
IUPAC Name2,3,3-trichloroprop-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)CC(Cl)=C(Cl)Cl
InChIInChI=1S/C3H3Cl3O3S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,7,8,9)
InChIKeyGLDBPELSAPUAFU-UHFFFAOYSA-N
XLogP1.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.48
LogP ≤ 51.76
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 2,3,3-trichloroprop-2-ene-1-sulfonic acid?
The IUPAC name of 2,3,3-trichloroprop-2-ene-1-sulfonic acid (CID 6455164) is 2,3,3-trichloroprop-2-ene-1-sulfonic acid.
What is the SMILES notation for 2,3,3-trichloroprop-2-ene-1-sulfonic acid?
The canonical SMILES for 2,3,3-trichloroprop-2-ene-1-sulfonic acid is O=S(=O)(O)CC(Cl)=C(Cl)Cl.
What is the InChIKey of 2,3,3-trichloroprop-2-ene-1-sulfonic acid?
The InChIKey is GLDBPELSAPUAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3O3S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,7,8,9).
What are the key properties of 2,3,3-trichloroprop-2-ene-1-sulfonic acid?
2,3,3-trichloroprop-2-ene-1-sulfonic acid has a molecular weight of 225.48 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trichloroprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 6455164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).