(4-methylphenyl)methyl trifluoromethanesulfonate

C9H9F3O3S — CID 22244910

IUPAC(4-methylphenyl)methyl trifluoromethanesulfonate
SMILESCc1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)6-15-16(13,14)9(10,11)12/h2-5H,6H2,1H3
InChIKeyUWPDLXAWRMLDTP-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.36
Rot. Bonds3

About (4-methylphenyl)methyl trifluoromethanesulfonate

(4-methylphenyl)methyl trifluoromethanesulfonate (PubChem CID 22244910) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is (4-methylphenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylphenyl)methyl trifluoromethanesulfonate
PubChem CID22244910
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name(4-methylphenyl)methyl trifluoromethanesulfonate
SMILESCc1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)6-15-16(13,14)9(10,11)12/h2-5H,6H2,1H3
InChIKeyUWPDLXAWRMLDTP-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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Related Compounds

4-(Trifluoromethyl)benzyl sulfamate
CID 24761699
(4-Methylphenyl)methyl sulfamate
CID 44367405
O-(4-(Trifluoromethyl)benzyl)hydroxylamine hydrochloride
CID 18526040
4-(Difluoromethyl)benzenemethanol
CID 57446323
Benzyl mesylate
CID 148757
Methanesulfonic acid, trifluoro-, 1-phenylethenyl ester
CID 11196068
(2,5-Dimethylphenyl) trifluoromethanesulfonate
CID 12727420
4-(Trifluoromethyl)benzylethyl ether
CID 11016877
4-(Trifluoromethyl)phenyl methanol, n-pentyl ether
CID 23560331
4-(Trifluoromethyl)phenyl methanol, 2-methylpropyl ether
CID 57916976
4-(Trifluoromethyl)phenyl methanol, n-propyl ether
CID 68081808
4-(Trifluoromethyl)phenyl methanol, n-butyl ether
CID 91723335

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (4-methylphenyl)methyl trifluoromethanesulfonate (CID 22244910) is (4-methylphenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (4-methylphenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (4-methylphenyl)methyl trifluoromethanesulfonate is Cc1ccc(COS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-methylphenyl)methyl trifluoromethanesulfonate?
The InChIKey is UWPDLXAWRMLDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)6-15-16(13,14)9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of (4-methylphenyl)methyl trifluoromethanesulfonate?
(4-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 (4-methylphenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 22244910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).