[4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate

C13H8ClF3O3S — CID 118593306

IUPAC[4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C13H8ClF3O3S/c14-12-7-6-9(8-11(12)13(15,16)17)20-21(18,19)10-4-2-1-3-5-10/h1-8H
InChIKeyOXAYXKFMMJWLEM-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.13
Rot. Bonds3

About [4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate

[4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate (PubChem CID 118593306) has the molecular formula C13H8ClF3O3S and a molecular weight of 336.72 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate
PubChem CID118593306
Molecular FormulaC13H8ClF3O3S
Molecular Weight336.72 g/mol
Exact Mass335.98
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C13H8ClF3O3S/c14-12-7-6-9(8-11(12)13(15,16)17)20-21(18,19)10-4-2-1-3-5-10/h1-8H
InChIKeyOXAYXKFMMJWLEM-UHFFFAOYSA-N
XLogP4.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate (CID 118593306) is [4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate is O=S(=O)(Oc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate?
The InChIKey is OXAYXKFMMJWLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3O3S/c14-12-7-6-9(8-11(12)13(15,16)17)20-21(18,19)10-4-2-1-3-5-10/h1-8H.
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate?
[4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate has a molecular weight of 336.72 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl] benzenesulfonate is sourced from PubChem (CID 118593306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).