1,2,2,2-tetrachloroethanesulfonic acid

C2H2Cl4O3S — CID 57117054

IUPAC1,2,2,2-tetrachloroethanesulfonic acid
SMILESO=S(=O)(O)C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C2H2Cl4O3S/c3-1(2(4,5)6)10(7,8)9/h1H,(H,7,8,9)
InChIKeySBYUUHDCHQVBEC-UHFFFAOYSA-N
MW247.91 g/mol
LogP1.81
Rot. Bonds1

About 1,2,2,2-tetrachloroethanesulfonic acid

1,2,2,2-tetrachloroethanesulfonic acid (PubChem CID 57117054) has the molecular formula C2H2Cl4O3S and a molecular weight of 247.91 g/mol. Its IUPAC name is 1,2,2,2-tetrachloroethanesulfonic acid.

Molecular Properties

Compound Name1,2,2,2-tetrachloroethanesulfonic acid
PubChem CID57117054
Molecular FormulaC2H2Cl4O3S
Molecular Weight247.91 g/mol
Exact Mass245.85
IUPAC Name1,2,2,2-tetrachloroethanesulfonic acid
SMILESO=S(=O)(O)C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C2H2Cl4O3S/c3-1(2(4,5)6)10(7,8)9/h1H,(H,7,8,9)
InChIKeySBYUUHDCHQVBEC-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.91
LogP ≤ 51.81
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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Related Compounds

1,1,2-trichloroethane-1,2-disulfonic acid
CID 162740223
potassium;hydride;1,1,1,2,2-pentachloroethane;sulfuric acid
CID 175274318
chloroform;methanesulfonic acid
CID 158495186
scandium;trichloromethanesulfonic acid
CID 175385777
1,1,3,3-tetrachloro-2-oxopropane-1-sulfonic acid
CID 169446465
1-chloro-2-hydroxypropane-1-sulfonic acid
CID 14348892
1-chloroethane-1,1-disulfonic acid
CID 154218709
tert-butylazanium;hydrogen sulfate
CID 24996679
2-chloro-1,1,2-trifluoroethanesulfonic acid
CID 18504267
beryllium;hydride;sulfuric acid
CID 174664127
CID 131884696
CID 131884696
disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride
CID 158223415

Frequently Asked Questions

What is the IUPAC name of 1,2,2,2-tetrachloroethanesulfonic acid?
The IUPAC name of 1,2,2,2-tetrachloroethanesulfonic acid (CID 57117054) is 1,2,2,2-tetrachloroethanesulfonic acid.
What is the SMILES notation for 1,2,2,2-tetrachloroethanesulfonic acid?
The canonical SMILES for 1,2,2,2-tetrachloroethanesulfonic acid is O=S(=O)(O)C(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,2,2,2-tetrachloroethanesulfonic acid?
The InChIKey is SBYUUHDCHQVBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2Cl4O3S/c3-1(2(4,5)6)10(7,8)9/h1H,(H,7,8,9).
What are the key properties of 1,2,2,2-tetrachloroethanesulfonic acid?
1,2,2,2-tetrachloroethanesulfonic acid has a molecular weight of 247.91 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,2-tetrachloroethanesulfonic acid is sourced from PubChem (CID 57117054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).