(2-methoxyphenyl)methyl trifluoromethanesulfonate

C9H9F3O4S — CID 102621095

IUPAC(2-methoxyphenyl)methyl trifluoromethanesulfonate
SMILESCOc1ccccc1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O4S/c1-15-8-5-3-2-4-7(8)6-16-17(13,14)9(10,11)12/h2-5H,6H2,1H3
InChIKeyCSHZJIGXQPFWSR-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.06
Rot. Bonds4

About (2-methoxyphenyl)methyl trifluoromethanesulfonate

(2-methoxyphenyl)methyl trifluoromethanesulfonate (PubChem CID 102621095) has the molecular formula C9H9F3O4S and a molecular weight of 270.23 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl trifluoromethanesulfonate
PubChem CID102621095
Molecular FormulaC9H9F3O4S
Molecular Weight270.23 g/mol
Exact Mass270.02
IUPAC Name(2-methoxyphenyl)methyl trifluoromethanesulfonate
SMILESCOc1ccccc1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O4S/c1-15-8-5-3-2-4-7(8)6-16-17(13,14)9(10,11)12/h2-5H,6H2,1H3
InChIKeyCSHZJIGXQPFWSR-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.06
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-methoxyphenyl)methyl trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (2-methoxyphenyl)methyl trifluoromethanesulfonate (CID 102621095) is (2-methoxyphenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (2-methoxyphenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (2-methoxyphenyl)methyl trifluoromethanesulfonate is COc1ccccc1COS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-methoxyphenyl)methyl trifluoromethanesulfonate?
The InChIKey is CSHZJIGXQPFWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S/c1-15-8-5-3-2-4-7(8)6-16-17(13,14)9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of (2-methoxyphenyl)methyl trifluoromethanesulfonate?
(2-methoxyphenyl)methyl trifluoromethanesulfonate has a molecular weight of 270.23 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 102621095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).