(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate

C15H13F3O3S — CID 78786931

IUPAC(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate
SMILESCc1cccc(C)c1OS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H13F3O3S/c1-10-6-5-7-11(2)14(10)21-22(19,20)13-9-4-3-8-12(13)15(16,17)18/h3-9H,1-2H3
InChIKeyKMTRQBOEVFSNOY-UHFFFAOYSA-N
MW330.33 g/mol
LogP4.09
Rot. Bonds3

About (2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate

(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate (PubChem CID 78786931) has the molecular formula C15H13F3O3S and a molecular weight of 330.33 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate
PubChem CID78786931
Molecular FormulaC15H13F3O3S
Molecular Weight330.33 g/mol
Exact Mass330.05
IUPAC Name(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate
SMILESCc1cccc(C)c1OS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H13F3O3S/c1-10-6-5-7-11(2)14(10)21-22(19,20)13-9-4-3-8-12(13)15(16,17)18/h3-9H,1-2H3
InChIKeyKMTRQBOEVFSNOY-UHFFFAOYSA-N
XLogP4.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.09
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 (2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate (CID 78786931) is (2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate is Cc1cccc(C)c1OS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate?
The InChIKey is KMTRQBOEVFSNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O3S/c1-10-6-5-7-11(2)14(10)21-22(19,20)13-9-4-3-8-12(13)15(16,17)18/h3-9H,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate?
(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate has a molecular weight of 330.33 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 78786931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).