[2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate

C20H15F3O5S2 — CID 135015512

IUPAC[2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(S(=O)(=O)c3ccccc3OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H15F3O5S2/c1-14-6-8-15(9-7-14)16-10-12-17(13-11-16)29(24,25)19-5-3-2-4-18(19)28-30(26,27)20(21,22)23/h2-13H,1H3
InChIKeyRVAOWAQEQTZURW-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.72
Rot. Bonds5

About [2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate

[2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate (PubChem CID 135015512) has the molecular formula C20H15F3O5S2 and a molecular weight of 456.46 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate
PubChem CID135015512
Molecular FormulaC20H15F3O5S2
Molecular Weight456.46 g/mol
Exact Mass456.03
IUPAC Name[2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(S(=O)(=O)c3ccccc3OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H15F3O5S2/c1-14-6-8-15(9-7-14)16-10-12-17(13-11-16)29(24,25)19-5-3-2-4-18(19)28-30(26,27)20(21,22)23/h2-13H,1H3
InChIKeyRVAOWAQEQTZURW-UHFFFAOYSA-N
XLogP4.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate (CID 135015512) is [2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate is Cc1ccc(-c2ccc(S(=O)(=O)c3ccccc3OS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate?
The InChIKey is RVAOWAQEQTZURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O5S2/c1-14-6-8-15(9-7-14)16-10-12-17(13-11-16)29(24,25)19-5-3-2-4-18(19)28-30(26,27)20(21,22)23/h2-13H,1H3.
What are the key properties of [2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate?
[2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate has a molecular weight of 456.46 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)phenyl]sulfonylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135015512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).