(2-methylphenyl)methyl trifluoromethanesulfonate

C9H9F3O3S — CID 22244922

IUPAC(2-methylphenyl)methyl trifluoromethanesulfonate
SMILESCc1ccccc1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c1-7-4-2-3-5-8(7)6-15-16(13,14)9(10,11)12/h2-5H,6H2,1H3
InChIKeyJBOZWAPAJYXZAV-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.36
Rot. Bonds3

About (2-methylphenyl)methyl trifluoromethanesulfonate

(2-methylphenyl)methyl trifluoromethanesulfonate (PubChem CID 22244922) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is (2-methylphenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylphenyl)methyl trifluoromethanesulfonate
PubChem CID22244922
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name(2-methylphenyl)methyl trifluoromethanesulfonate
SMILESCc1ccccc1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c1-7-4-2-3-5-8(7)6-15-16(13,14)9(10,11)12/h2-5H,6H2,1H3
InChIKeyJBOZWAPAJYXZAV-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (2-methylphenyl)methyl trifluoromethanesulfonate (CID 22244922) is (2-methylphenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (2-methylphenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (2-methylphenyl)methyl trifluoromethanesulfonate is Cc1ccccc1COS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-methylphenyl)methyl trifluoromethanesulfonate?
The InChIKey is JBOZWAPAJYXZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-7-4-2-3-5-8(7)6-15-16(13,14)9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of (2-methylphenyl)methyl trifluoromethanesulfonate?
(2-methylphenyl)methyl trifluoromethanesulfonate has a molecular weight of 254.23 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 22244922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).