[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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Related Compounds

[(2Z)-3-(4-methylphenyl)sulfinyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] trifluoromethanesulfonate
CID 162405614
[2-[2-(Trifluoromethylsulfonyloxy)phenyl]phenyl] 4-methylbenzenesulfonate
CID 16120303
Bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22605127
Bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22605137
Bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate
CID 22605138
Bis(p-hydroxyphenyl)(p-methylphenyl)sulfonium trifluoromethanesulfonate
CID 22901781
[4-(1,1,2,2,3,5,5,6,6,6-Decafluorohexylsulfanyl)phenyl] 4-methylbenzenesulfonate
CID 56637489
[Bis(4-hydroxyphenyl)-(4-methylphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 56989321
1-[(E)-4-(benzenesulfonyl)-4-fluoro-3-[4-(2-methylpropyl)phenyl]-4-phenylperoxysulfanylbut-1-enyl]-4-(2-methylpropyl)benzene
CID 57702358
3-(Benzenesulfonyl)-3-fluoro-2-[4-(2-methylpropyl)phenyl]-3-phenylperoxysulfanylpropan-1-ol
CID 57702359
[(E)-4-(benzenesulfonyl)-4-fluoro-3-phenyl-4-phenylperoxysulfanylbut-1-enyl]benzene
CID 57702361
1-[(4-Methylcyclohexyl)methylsulfonyl]-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene
CID 58344135

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).