[5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate

C20H15F3O3S2 — CID 170590877

IUPAC[5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
SMILESCc1ccccc1S1(OS(=O)(=O)C(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H15F3O3S2/c1-14-8-2-5-11-17(14)27(26-28(24,25)20(21,22)23)18-12-6-3-9-15(18)16-10-4-7-13-19(16)27/h2-13H,1H3
InChIKeyOCTAIEZRAKMUEM-UHFFFAOYSA-N
MW424.47 g/mol
LogP6.04
Rot. Bonds3

About [5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate

[5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate (PubChem CID 170590877) has the molecular formula C20H15F3O3S2 and a molecular weight of 424.47 g/mol. Its IUPAC name is [5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
PubChem CID170590877
Molecular FormulaC20H15F3O3S2
Molecular Weight424.47 g/mol
Exact Mass424.04
IUPAC Name[5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate
SMILESCc1ccccc1S1(OS(=O)(=O)C(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H15F3O3S2/c1-14-8-2-5-11-17(14)27(26-28(24,25)20(21,22)23)18-12-6-3-9-15(18)16-10-4-7-13-19(16)27/h2-13H,1H3
InChIKeyOCTAIEZRAKMUEM-UHFFFAOYSA-N
XLogP6.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
methyl (5-phenyldibenzothiophen-5-yl) sulfate
CID 153470135
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
[dimethyl(phenylsulfanyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 134897273
[1-[2-(2-methylphenyl)-2-phenylethenyl]thiolan-1-yl] trifluoromethanesulfonate
CID 176903513
[5-methyl-4-(2-methylphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
CID 167499129
(2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11268138
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 154635951
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate (CID 170590877) is [5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate is Cc1ccccc1S1(OS(=O)(=O)C(F)(F)F)c2ccccc2-c2ccccc21.
What is the InChIKey of [5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
The InChIKey is OCTAIEZRAKMUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O3S2/c1-14-8-2-5-11-17(14)27(26-28(24,25)20(21,22)23)18-12-6-3-9-15(18)16-10-4-7-13-19(16)27/h2-13H,1H3.
What are the key properties of [5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate?
[5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate has a molecular weight of 424.47 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylphenyl)dibenzothiophen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 170590877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).