(2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate

C20H13F3O3S2 — CID 58050236

IUPAC(2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate
SMILESCc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C20H13F3O3S2/c1-12-6-4-10-16(26-28(24,25)20(21,22)23)18(12)15-9-5-8-14-13-7-2-3-11-17(13)27-19(14)15/h2-11H,1H3
InChIKeyVCOIXTOSRLNNFD-UHFFFAOYSA-N
MW422.45 g/mol
LogP6.26
Rot. Bonds3

About (2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate

(2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate (PubChem CID 58050236) has the molecular formula C20H13F3O3S2 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate
PubChem CID58050236
Molecular FormulaC20H13F3O3S2
Molecular Weight422.45 g/mol
Exact Mass422.03
IUPAC Name(2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate
SMILESCc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C20H13F3O3S2/c1-12-6-4-10-16(26-28(24,25)20(21,22)23)18(12)15-9-5-8-14-13-7-2-3-11-17(13)27-19(14)15/h2-11H,1H3
InChIKeyVCOIXTOSRLNNFD-UHFFFAOYSA-N
XLogP6.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
dibenzothiophen-1-yl trifluoromethanesulfonate
CID 129100601
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
(10-phenylanthracen-9-yl)boronic acid;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
CID 157486361
[4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 90337223
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847
2,6-di(dibenzothiophen-4-yl)-4-methylphenol
CID 67087347

Frequently Asked Questions

What is the IUPAC name of (2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate (CID 58050236) is (2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate is Cc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1cccc2c1sc1ccccc12.
What is the InChIKey of (2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate?
The InChIKey is VCOIXTOSRLNNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O3S2/c1-12-6-4-10-16(26-28(24,25)20(21,22)23)18(12)15-9-5-8-14-13-7-2-3-11-17(13)27-19(14)15/h2-11H,1H3.
What are the key properties of (2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate?
(2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate has a molecular weight of 422.45 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 58050236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).