(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate

C9H8ClF3O3S — CID 135085815

IUPAC(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1Cl
InChIInChI=1S/C9H8ClF3O3S/c1-5-3-7(4-6(2)8(5)10)16-17(14,15)9(11,12)13/h3-4H,1-2H3
InChIKeyHEXWTFQGAAEVLL-UHFFFAOYSA-N
MW288.67 g/mol
LogP3.19
Rot. Bonds2

About (4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate

(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate (PubChem CID 135085815) has the molecular formula C9H8ClF3O3S and a molecular weight of 288.67 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
PubChem CID135085815
Molecular FormulaC9H8ClF3O3S
Molecular Weight288.67 g/mol
Exact Mass287.98
IUPAC Name(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1Cl
InChIInChI=1S/C9H8ClF3O3S/c1-5-3-7(4-6(2)8(5)10)16-17(14,15)9(11,12)13/h3-4H,1-2H3
InChIKeyHEXWTFQGAAEVLL-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.67
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanesulfonic acid, 4-chloro-3,5-dimethylphenyl ester
CID 3047356
(2-Butyl-4-chlorophenyl) trifluoromethanesulfonate
CID 134968722
3,5-Dimethylphenyl trifluoromethanesulfonate
CID 10956092
Sodium 4-chloro-3,5-dimethylphenolate
CID 23668630
4-Chloro-3,5-dimethylphenyl 4-fluorobenzenesulfonate
CID 1818621
2-Chloro-3-(trifluoromethyl)phenyl trifluoromethanesulfonate
CID 59479282
4-Chloro-3-ethylphenyl trifluoromethanesulfonate
CID 85897498
4-Tert-butyl-3-chlorophenyl trifluoromethanesulfonate
CID 86654786
3-Chloro-2-ethylphenyl trifluoromethanesulfonate
CID 86664497
[3,5-Bis(trifluoromethyl)phenyl] methanesulfonate
CID 89954023
[3-Methyl-5-(trifluoromethyl)phenyl] methanesulfonate
CID 89958452
[3-(Fluoromethyl)-5-(trifluoromethyl)phenyl] methanesulfonate
CID 89960988

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate (CID 135085815) is (4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate?
The InChIKey is HEXWTFQGAAEVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O3S/c1-5-3-7(4-6(2)8(5)10)16-17(14,15)9(11,12)13/h3-4H,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate?
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate has a molecular weight of 288.67 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 135085815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).