(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate

C9H8F4O4S — CID 150516413

IUPAC(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate
SMILESCOc1cc(C)cc(F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F4O4S/c1-5-3-6(10)8(7(4-5)16-2)17-18(14,15)9(11,12)13/h3-4H,1-2H3
InChIKeyIAXHVADDMMYQNH-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.37
Rot. Bonds3

About (2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate

(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate (PubChem CID 150516413) has the molecular formula C9H8F4O4S and a molecular weight of 288.22 g/mol. Its IUPAC name is (2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate
PubChem CID150516413
Molecular FormulaC9H8F4O4S
Molecular Weight288.22 g/mol
Exact Mass288.01
IUPAC Name(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate
SMILESCOc1cc(C)cc(F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F4O4S/c1-5-3-6(10)8(7(4-5)16-2)17-18(14,15)9(11,12)13/h3-4H,1-2H3
InChIKeyIAXHVADDMMYQNH-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.37
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'}

Analyze (2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10990645
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164
ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025
(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate
CID 166482398
[3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate
CID 14522025
2-fluoro-6-methoxy-4-methylbenzaldehyde
CID 74891129
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10992723

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate (CID 150516413) is (2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate is COc1cc(C)cc(F)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate?
The InChIKey is IAXHVADDMMYQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4O4S/c1-5-3-6(10)8(7(4-5)16-2)17-18(14,15)9(11,12)13/h3-4H,1-2H3.
What are the key properties of (2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate?
(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate has a molecular weight of 288.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 150516413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).