3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride

C13H7ClF4O2S — CID 46313179

IUPAC3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(-c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H7ClF4O2S/c14-21(19,20)12-6-9(5-10(7-12)13(16,17)18)8-1-3-11(15)4-2-8/h1-7H
InChIKeyCPUMKPNCUKGSBJ-UHFFFAOYSA-N
MW338.71 g/mol
LogP4.44
Rot. Bonds2

About 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride

3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 46313179) has the molecular formula C13H7ClF4O2S and a molecular weight of 338.71 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID46313179
Molecular FormulaC13H7ClF4O2S
Molecular Weight338.71 g/mol
Exact Mass337.98
IUPAC Name3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(-c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H7ClF4O2S/c14-21(19,20)12-6-9(5-10(7-12)13(16,17)18)8-1-3-11(15)4-2-8/h1-7H
InChIKeyCPUMKPNCUKGSBJ-UHFFFAOYSA-N
XLogP4.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride 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 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride (CID 46313179) is 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1cc(-c2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is CPUMKPNCUKGSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4O2S/c14-21(19,20)12-6-9(5-10(7-12)13(16,17)18)8-1-3-11(15)4-2-8/h1-7H.
What are the key properties of 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride?
3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 338.71 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 46313179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).