(4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate

C10H8F3NO3S — CID 57422593

IUPAC(4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C#N)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8F3NO3S/c1-6-3-8(5-14)4-7(2)9(6)17-18(15,16)10(11,12)13/h3-4H,1-2H3
InChIKeyVHURLIRXMXEYNW-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.40
Rot. Bonds2

About (4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate

(4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate (PubChem CID 57422593) has the molecular formula C10H8F3NO3S and a molecular weight of 279.24 g/mol. Its IUPAC name is (4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate
PubChem CID57422593
Molecular FormulaC10H8F3NO3S
Molecular Weight279.24 g/mol
Exact Mass279.02
IUPAC Name(4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C#N)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8F3NO3S/c1-6-3-8(5-14)4-7(2)9(6)17-18(15,16)10(11,12)13/h3-4H,1-2H3
InChIKeyVHURLIRXMXEYNW-UHFFFAOYSA-N
XLogP2.40
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,2-Dioxo-1,2lambda6-benzoxathiine-6-carbonitrile
CID 118737279
2-Cyanophenyl trifluoromethanesulfonate
CID 11196048
2-Cyanophenyl nonafluorobutane-1-sulfonate
CID 11495034
4-Cyanophenyl nonafluorobutane-1-sulfonate
CID 11749966
3-Cyanophenyl trifluoromethanesulfonate
CID 550179
4-Cyanophenyl trifluoromethanesulfonate
CID 550182
Methanesulfonic acid, trifluoro-, 2,6-dimethylphenyl ester
CID 11043286
Trifluoro-methanesulfonic acid 4-cyano-3-fluoro-phenyl Ester
CID 10880116
2,4,6-Trimethylphenyl triflate
CID 18439537
4'-Carbonitril-[1,1'-biphenyl]-2-yl trifluoromethanesulfonate
CID 85699974
(4-Cyano-2-fluorophenyl) trifluoromethanesulfonate
CID 135044906
Benzonitrile, 4-[(methylsulfonyl)oxy]-
CID 10330336

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate (CID 57422593) is (4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate is Cc1cc(C#N)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate?
The InChIKey is VHURLIRXMXEYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3S/c1-6-3-8(5-14)4-7(2)9(6)17-18(15,16)10(11,12)13/h3-4H,1-2H3.
What are the key properties of (4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate?
(4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate has a molecular weight of 279.24 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,6-dimethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 57422593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).