(2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate

C8H5Cl2F3O3S — CID 18536033

IUPAC(2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(Cl)c(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H5Cl2F3O3S/c1-4-2-5(9)7(6(10)3-4)16-17(14,15)8(11,12)13/h2-3H,1H3
InChIKeyYTVYOXYPVQHQGE-UHFFFAOYSA-N
MW309.09 g/mol
LogP3.53
Rot. Bonds2

About (2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate

(2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate (PubChem CID 18536033) has the molecular formula C8H5Cl2F3O3S and a molecular weight of 309.09 g/mol. Its IUPAC name is (2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate
PubChem CID18536033
Molecular FormulaC8H5Cl2F3O3S
Molecular Weight309.09 g/mol
Exact Mass307.93
IUPAC Name(2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(Cl)c(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C8H5Cl2F3O3S/c1-4-2-5(9)7(6(10)3-4)16-17(14,15)8(11,12)13/h2-3H,1H3
InChIKeyYTVYOXYPVQHQGE-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.09
LogP ≤ 53.53
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

CID 91664
CID 91664
CID 85894670
CID 85894670
CID 134958286
CID 134958286
CID 138975687
CID 138975687
CID 134956177
CID 134956177
CID 162412067
CID 162412067
CID 13358069
CID 13358069
CID 16719325
CID 16719325
CID 17859607
CID 17859607
CID 18001079
CID 18001079
CID 19710318
CID 19710318
CID 19987002
CID 19987002

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate (CID 18536033) is (2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate is Cc1cc(Cl)c(OS(=O)(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of (2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate?
The InChIKey is YTVYOXYPVQHQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F3O3S/c1-4-2-5(9)7(6(10)3-4)16-17(14,15)8(11,12)13/h2-3H,1H3.
What are the key properties of (2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate?
(2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate has a molecular weight of 309.09 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 18536033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).