4-chloro-2-(trifluoromethyl)benzenesulfonic acid

C7H4ClF3O3S — CID 112705026

IUPAC4-chloro-2-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C7H4ClF3O3S/c8-4-1-2-6(15(12,13)14)5(3-4)7(9,10)11/h1-3H,(H,12,13,14)
InChIKeyIQQGJAHMRRKREO-UHFFFAOYSA-N
MW260.62 g/mol
LogP2.61
Rot. Bonds1

About 4-chloro-2-(trifluoromethyl)benzenesulfonic acid

4-chloro-2-(trifluoromethyl)benzenesulfonic acid (PubChem CID 112705026) has the molecular formula C7H4ClF3O3S and a molecular weight of 260.62 g/mol. Its IUPAC name is 4-chloro-2-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-(trifluoromethyl)benzenesulfonic acid
PubChem CID112705026
Molecular FormulaC7H4ClF3O3S
Molecular Weight260.62 g/mol
Exact Mass259.95
IUPAC Name4-chloro-2-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C7H4ClF3O3S/c8-4-1-2-6(15(12,13)14)5(3-4)7(9,10)11/h1-3H,(H,12,13,14)
InChIKeyIQQGJAHMRRKREO-UHFFFAOYSA-N
XLogP2.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.62
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-chloro-2-(trifluoromethyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 4-chloro-2-(trifluoromethyl)benzenesulfonic acid (CID 112705026) is 4-chloro-2-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 4-chloro-2-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 4-chloro-2-(trifluoromethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-2-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is IQQGJAHMRRKREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3O3S/c8-4-1-2-6(15(12,13)14)5(3-4)7(9,10)11/h1-3H,(H,12,13,14).
What are the key properties of 4-chloro-2-(trifluoromethyl)benzenesulfonic acid?
4-chloro-2-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 260.62 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 112705026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).