(3-methyl-5-phenylphenyl) trifluoromethanesulfonate

C14H11F3O3S — CID 18474574

IUPAC(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2)c1
InChIInChI=1S/C14H11F3O3S/c1-10-7-12(11-5-3-2-4-6-11)9-13(8-10)20-21(18,19)14(15,16)17/h2-9H,1H3
InChIKeyRVWPGWZHDZRGGE-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.89
Rot. Bonds3

About (3-methyl-5-phenylphenyl) trifluoromethanesulfonate

(3-methyl-5-phenylphenyl) trifluoromethanesulfonate (PubChem CID 18474574) has the molecular formula C14H11F3O3S and a molecular weight of 316.30 g/mol. Its IUPAC name is (3-methyl-5-phenylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
PubChem CID18474574
Molecular FormulaC14H11F3O3S
Molecular Weight316.30 g/mol
Exact Mass316.04
IUPAC Name(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2)c1
InChIInChI=1S/C14H11F3O3S/c1-10-7-12(11-5-3-2-4-6-11)9-13(8-10)20-21(18,19)14(15,16)17/h2-9H,1H3
InChIKeyRVWPGWZHDZRGGE-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.89
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 (3-methyl-5-phenylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-methyl-5-phenylphenyl) trifluoromethanesulfonate (CID 18474574) is (3-methyl-5-phenylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methyl-5-phenylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-methyl-5-phenylphenyl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccccc2)c1.
What is the InChIKey of (3-methyl-5-phenylphenyl) trifluoromethanesulfonate?
The InChIKey is RVWPGWZHDZRGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O3S/c1-10-7-12(11-5-3-2-4-6-11)9-13(8-10)20-21(18,19)14(15,16)17/h2-9H,1H3.
What are the key properties of (3-methyl-5-phenylphenyl) trifluoromethanesulfonate?
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate has a molecular weight of 316.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-phenylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 18474574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).