(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate

C25H14F3NO4S — CID 118530443

IUPAC(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1-n1c3ccccc3c3ccccc31)oc1ccccc12)C(F)(F)F
InChIInChI=1S/C25H14F3NO4S/c26-25(27,28)34(30,31)33-24-13-18-17-9-3-6-12-22(17)32-23(18)14-21(24)29-19-10-4-1-7-15(19)16-8-2-5-11-20(16)29/h1-14H
InChIKeyILVSJSYTJIQKLO-UHFFFAOYSA-N
MW481.45 g/mol
LogP6.91
Rot. Bonds3

About (3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate

(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate (PubChem CID 118530443) has the molecular formula C25H14F3NO4S and a molecular weight of 481.45 g/mol. Its IUPAC name is (3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate
PubChem CID118530443
Molecular FormulaC25H14F3NO4S
Molecular Weight481.45 g/mol
Exact Mass481.06
IUPAC Name(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1-n1c3ccccc3c3ccccc31)oc1ccccc12)C(F)(F)F
InChIInChI=1S/C25H14F3NO4S/c26-25(27,28)34(30,31)33-24-13-18-17-9-3-6-12-22(17)32-23(18)14-21(24)29-19-10-4-1-7-15(19)16-8-2-5-11-20(16)29/h1-14H
InChIKeyILVSJSYTJIQKLO-UHFFFAOYSA-N
XLogP6.91
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 56.91
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 (3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate?
The IUPAC name of (3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate (CID 118530443) is (3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(cc1-n1c3ccccc3c3ccccc31)oc1ccccc12)C(F)(F)F.
What is the InChIKey of (3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate?
The InChIKey is ILVSJSYTJIQKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3NO4S/c26-25(27,28)34(30,31)33-24-13-18-17-9-3-6-12-22(17)32-23(18)14-21(24)29-19-10-4-1-7-15(19)16-8-2-5-11-20(16)29/h1-14H.
What are the key properties of (3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate?
(3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate has a molecular weight of 481.45 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbazol-9-yldibenzofuran-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118530443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).