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

Name: 3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₇ClF₄O₂S — CID 46313179

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID	46313179
Molecular Formula	C₁₃H₇ClF₄O₂S
Molecular Weight	338.71 g/mol
Exact Mass	337.98
IUPAC Name	3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride
SMILES	O=S(=O)(Cl)c1cc(-c2ccc(F)cc2)cc(C(F)(F)F)c1
InChI	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
InChIKey	CPUMKPNCUKGSBJ-UHFFFAOYSA-N
XLogP	4.44
TPSA	34.14 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.71
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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).

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Sources

PubChem CID 46313179 — identifiers, structure, computed properties (public domain)

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