1,2-dichloro-1,2,2-trifluoroethanesulfonic acid

C2HCl2F3O3S — CID 18993894

IUPAC1,2-dichloro-1,2,2-trifluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C2HCl2F3O3S/c3-1(5,6)2(4,7)11(8,9)10/h(H,8,9,10)
InChIKeyMIBZKHMQMWVWQM-UHFFFAOYSA-N
MW232.99 g/mol
LogP1.57
Rot. Bonds2

About 1,2-dichloro-1,2,2-trifluoroethanesulfonic acid

1,2-dichloro-1,2,2-trifluoroethanesulfonic acid (PubChem CID 18993894) has the molecular formula C2HCl2F3O3S and a molecular weight of 232.99 g/mol. Its IUPAC name is 1,2-dichloro-1,2,2-trifluoroethanesulfonic acid.

Molecular Properties

Compound Name1,2-dichloro-1,2,2-trifluoroethanesulfonic acid
PubChem CID18993894
Molecular FormulaC2HCl2F3O3S
Molecular Weight232.99 g/mol
Exact Mass231.90
IUPAC Name1,2-dichloro-1,2,2-trifluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C2HCl2F3O3S/c3-1(5,6)2(4,7)11(8,9)10/h(H,8,9,10)
InChIKeyMIBZKHMQMWVWQM-UHFFFAOYSA-N
XLogP1.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.99
LogP ≤ 51.57
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 1,2-dichloro-1,2,2-trifluoroethanesulfonic acid?
The IUPAC name of 1,2-dichloro-1,2,2-trifluoroethanesulfonic acid (CID 18993894) is 1,2-dichloro-1,2,2-trifluoroethanesulfonic acid.
What is the SMILES notation for 1,2-dichloro-1,2,2-trifluoroethanesulfonic acid?
The canonical SMILES for 1,2-dichloro-1,2,2-trifluoroethanesulfonic acid is O=S(=O)(O)C(F)(Cl)C(F)(F)Cl.
What is the InChIKey of 1,2-dichloro-1,2,2-trifluoroethanesulfonic acid?
The InChIKey is MIBZKHMQMWVWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl2F3O3S/c3-1(5,6)2(4,7)11(8,9)10/h(H,8,9,10).
What are the key properties of 1,2-dichloro-1,2,2-trifluoroethanesulfonic acid?
1,2-dichloro-1,2,2-trifluoroethanesulfonic acid has a molecular weight of 232.99 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-1,2,2-trifluoroethanesulfonic acid is sourced from PubChem (CID 18993894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).