(E)-2,3-dichloroprop-2-ene-1-sulfonic acid

C3H4Cl2O3S — CID 139720181

IUPAC(E)-2,3-dichloroprop-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)C/C(Cl)=C\Cl
InChIInChI=1S/C3H4Cl2O3S/c4-1-3(5)2-9(6,7)8/h1H,2H2,(H,6,7,8)/b3-1+
InChIKeyOFHXPWSGCCEHLF-HNQUOIGGSA-N
MW191.03 g/mol
LogP1.19
Rot. Bonds2

About (E)-2,3-dichloroprop-2-ene-1-sulfonic acid

(E)-2,3-dichloroprop-2-ene-1-sulfonic acid (PubChem CID 139720181) has the molecular formula C3H4Cl2O3S and a molecular weight of 191.03 g/mol. Its IUPAC name is (E)-2,3-dichloroprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-2,3-dichloroprop-2-ene-1-sulfonic acid
PubChem CID139720181
Molecular FormulaC3H4Cl2O3S
Molecular Weight191.03 g/mol
Exact Mass189.93
IUPAC Name(E)-2,3-dichloroprop-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)C/C(Cl)=C\Cl
InChIInChI=1S/C3H4Cl2O3S/c4-1-3(5)2-9(6,7)8/h1H,2H2,(H,6,7,8)/b3-1+
InChIKeyOFHXPWSGCCEHLF-HNQUOIGGSA-N
XLogP1.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.03
LogP ≤ 51.19
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 (E)-2,3-dichloroprop-2-ene-1-sulfonic acid?
The IUPAC name of (E)-2,3-dichloroprop-2-ene-1-sulfonic acid (CID 139720181) is (E)-2,3-dichloroprop-2-ene-1-sulfonic acid.
What is the SMILES notation for (E)-2,3-dichloroprop-2-ene-1-sulfonic acid?
The canonical SMILES for (E)-2,3-dichloroprop-2-ene-1-sulfonic acid is O=S(=O)(O)C/C(Cl)=C\Cl.
What is the InChIKey of (E)-2,3-dichloroprop-2-ene-1-sulfonic acid?
The InChIKey is OFHXPWSGCCEHLF-HNQUOIGGSA-N. The full InChI is InChI=1S/C3H4Cl2O3S/c4-1-3(5)2-9(6,7)8/h1H,2H2,(H,6,7,8)/b3-1+.
What are the key properties of (E)-2,3-dichloroprop-2-ene-1-sulfonic acid?
(E)-2,3-dichloroprop-2-ene-1-sulfonic acid has a molecular weight of 191.03 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloroprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 139720181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).