[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate

C15H13F3O3S — CID 118088046

IUPAC[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate
SMILESCc1cccc(Cc2ccccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C15H13F3O3S/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-14(13)21-22(19,20)15(16,17)18/h2-9H,10H2,1H3
InChIKeyUJLBNFRZZKJVSS-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.81
Rot. Bonds4

About [2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate

[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate (PubChem CID 118088046) has the molecular formula C15H13F3O3S and a molecular weight of 330.33 g/mol. Its IUPAC name is [2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate
PubChem CID118088046
Molecular FormulaC15H13F3O3S
Molecular Weight330.33 g/mol
Exact Mass330.05
IUPAC Name[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate
SMILESCc1cccc(Cc2ccccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C15H13F3O3S/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-14(13)21-22(19,20)15(16,17)18/h2-9H,10H2,1H3
InChIKeyUJLBNFRZZKJVSS-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.81
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

[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110
(3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 175669134
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate
CID 18458495
ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid
CID 54516669
ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174862846
(2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium
CID 18458485
chloro-tris[2-[(3-methylphenyl)methyl]phenyl]silane
CID 88962487
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
N'-[2-(2-benzylphenoxy)acetyl]-2-(3-methylphenoxy)acetohydrazide
CID 7943215
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate (CID 118088046) is [2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate is Cc1cccc(Cc2ccccc2OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is UJLBNFRZZKJVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O3S/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-14(13)21-22(19,20)15(16,17)18/h2-9H,10H2,1H3.
What are the key properties of [2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate?
[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 330.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 118088046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).