acridin-1-yl trifluoromethanesulfonate

C14H8F3NO3S — CID 56994596

IUPACacridin-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2nc3ccccc3cc12)C(F)(F)F
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)18-12/h1-8H
InChIKeyKSAVUUKYCZRUKU-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.62
Rot. Bonds2

About acridin-1-yl trifluoromethanesulfonate

acridin-1-yl trifluoromethanesulfonate (PubChem CID 56994596) has the molecular formula C14H8F3NO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is acridin-1-yl trifluoromethanesulfonate.

Molecular Properties

Compound Nameacridin-1-yl trifluoromethanesulfonate
PubChem CID56994596
Molecular FormulaC14H8F3NO3S
Molecular Weight327.28 g/mol
Exact Mass327.02
IUPAC Nameacridin-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2nc3ccccc3cc12)C(F)(F)F
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)18-12/h1-8H
InChIKeyKSAVUUKYCZRUKU-UHFFFAOYSA-N
XLogP3.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 acridin-1-yl trifluoromethanesulfonate?
The IUPAC name of acridin-1-yl trifluoromethanesulfonate (CID 56994596) is acridin-1-yl trifluoromethanesulfonate.
What is the SMILES notation for acridin-1-yl trifluoromethanesulfonate?
The canonical SMILES for acridin-1-yl trifluoromethanesulfonate is O=S(=O)(Oc1cccc2nc3ccccc3cc12)C(F)(F)F.
What is the InChIKey of acridin-1-yl trifluoromethanesulfonate?
The InChIKey is KSAVUUKYCZRUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)18-12/h1-8H.
What are the key properties of acridin-1-yl trifluoromethanesulfonate?
acridin-1-yl trifluoromethanesulfonate has a molecular weight of 327.28 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acridin-1-yl trifluoromethanesulfonate is sourced from PubChem (CID 56994596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).