(9-oxophenalen-1-yl) trifluoromethanesulfonate

C42H21F9O12S3 — CID 139199435

IUPAC(9-oxophenalen-1-yl) trifluoromethanesulfonate
SMILESO=C1C=Cc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23.O=C1C=Cc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23.O=C1C=Cc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23
InChIInChI=1S/3C14H7F3O4S/c3*15-14(16,17)22(19,20)21-11-7-5-9-3-1-2-8-4-6-10(18)13(11)12(8)9/h3*1-7H
InChIKeySMGIHTFDECHKBJ-UHFFFAOYSA-N
MW984.80 g/mol
LogP9.83
Rot. Bonds6

About (9-oxophenalen-1-yl) trifluoromethanesulfonate

(9-oxophenalen-1-yl) trifluoromethanesulfonate (PubChem CID 139199435) has the molecular formula C42H21F9O12S3 and a molecular weight of 984.80 g/mol. Its IUPAC name is (9-oxophenalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-oxophenalen-1-yl) trifluoromethanesulfonate
PubChem CID139199435
Molecular FormulaC42H21F9O12S3
Molecular Weight984.80 g/mol
Exact Mass984.01
IUPAC Name(9-oxophenalen-1-yl) trifluoromethanesulfonate
SMILESO=C1C=Cc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23.O=C1C=Cc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23.O=C1C=Cc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23
InChIInChI=1S/3C14H7F3O4S/c3*15-14(16,17)22(19,20)21-11-7-5-9-3-1-2-8-4-6-10(18)13(11)12(8)9/h3*1-7H
InChIKeySMGIHTFDECHKBJ-UHFFFAOYSA-N
XLogP9.83
TPSA181.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.80
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (9-oxophenalen-1-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9-oxophenalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (9-oxophenalen-1-yl) trifluoromethanesulfonate (CID 139199435) is (9-oxophenalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-oxophenalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-oxophenalen-1-yl) trifluoromethanesulfonate is O=C1C=Cc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23.O=C1C=Cc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23.O=C1C=Cc2cccc3ccc(OS(=O)(=O)C(F)(F)F)c1c23.
What is the InChIKey of (9-oxophenalen-1-yl) trifluoromethanesulfonate?
The InChIKey is SMGIHTFDECHKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H7F3O4S/c3*15-14(16,17)22(19,20)21-11-7-5-9-3-1-2-8-4-6-10(18)13(11)12(8)9/h3*1-7H.
What are the key properties of (9-oxophenalen-1-yl) trifluoromethanesulfonate?
(9-oxophenalen-1-yl) trifluoromethanesulfonate has a molecular weight of 984.80 g/mol, XLogP of 9.83, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxophenalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 139199435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).