1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid

C3H2Cl4O4S — CID 169446465

IUPAC1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid
SMILESO=C(C(Cl)Cl)C(Cl)(Cl)S(=O)(=O)O
InChIInChI=1S/C3H2Cl4O4S/c4-2(5)1(8)3(6,7)12(9,10)11/h2H,(H,9,10,11)
InChIKeyCFMYBQPYCJZVCN-UHFFFAOYSA-N
MW275.92 g/mol
LogP1.38
Rot. Bonds3

About 1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid

1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid (PubChem CID 169446465) has the molecular formula C3H2Cl4O4S and a molecular weight of 275.92 g/mol. Its IUPAC name is 1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid
PubChem CID169446465
Molecular FormulaC3H2Cl4O4S
Molecular Weight275.92 g/mol
Exact Mass273.84
IUPAC Name1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid
SMILESO=C(C(Cl)Cl)C(Cl)(Cl)S(=O)(=O)O
InChIInChI=1S/C3H2Cl4O4S/c4-2(5)1(8)3(6,7)12(9,10)11/h2H,(H,9,10,11)
InChIKeyCFMYBQPYCJZVCN-UHFFFAOYSA-N
XLogP1.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.92
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid (CID 169446465) is 1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid is O=C(C(Cl)Cl)C(Cl)(Cl)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid?
The InChIKey is CFMYBQPYCJZVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Cl4O4S/c4-2(5)1(8)3(6,7)12(9,10)11/h2H,(H,9,10,11).
What are the key properties of 1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid?
1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid has a molecular weight of 275.92 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid is sourced from PubChem (CID 169446465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).