5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate

C21H14F6O4S2 — CID 165436403

IUPAC5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate
SMILESCOc1ccc(C(F)(F)F)cc1-[s+]1c2ccccc2c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H14F3OS.CHF3O3S/c1-24-16-11-10-13(20(21,22)23)12-19(16)25-17-8-4-2-6-14(17)15-7-3-5-9-18(15)25;2-1(3,4)8(5,6)7/h2-12H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyDLOCZZATZBMZPT-UHFFFAOYSA-M
MW508.46 g/mol
LogP6.81
Rot. Bonds2

About 5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate

5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate (PubChem CID 165436403) has the molecular formula C21H14F6O4S2 and a molecular weight of 508.46 g/mol. Its IUPAC name is 5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate
PubChem CID165436403
Molecular FormulaC21H14F6O4S2
Molecular Weight508.46 g/mol
Exact Mass508.02
IUPAC Name5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate
SMILESCOc1ccc(C(F)(F)F)cc1-[s+]1c2ccccc2c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H14F3OS.CHF3O3S/c1-24-16-11-10-13(20(21,22)23)12-19(16)25-17-8-4-2-6-14(17)15-7-3-5-9-18(15)25;2-1(3,4)8(5,6)7/h2-12H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyDLOCZZATZBMZPT-UHFFFAOYSA-M
XLogP6.81
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate?
The IUPAC name of 5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate (CID 165436403) is 5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate is COc1ccc(C(F)(F)F)cc1-[s+]1c2ccccc2c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate?
The InChIKey is DLOCZZATZBMZPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14F3OS.CHF3O3S/c1-24-16-11-10-13(20(21,22)23)12-19(16)25-17-8-4-2-6-14(17)15-7-3-5-9-18(15)25;2-1(3,4)8(5,6)7/h2-12H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate?
5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate has a molecular weight of 508.46 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-5-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 165436403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).