[4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C21H12F6O6S2 — CID 158373283

IUPAC[4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cccc3c2Cc2ccccc2-3)cc1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H12F6O6S2/c22-20(23,24)34(28,29)32-18-9-8-13(11-19(18)33-35(30,31)21(25,26)27)15-6-3-7-16-14-5-2-1-4-12(14)10-17(15)16/h1-9,11H,10H2
InChIKeyGUWQAIVGVRSSLX-UHFFFAOYSA-N
MW538.44 g/mol
LogP5.38
Rot. Bonds5

About [4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 158373283) has the molecular formula C21H12F6O6S2 and a molecular weight of 538.44 g/mol. Its IUPAC name is [4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID158373283
Molecular FormulaC21H12F6O6S2
Molecular Weight538.44 g/mol
Exact Mass538.00
IUPAC Name[4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cccc3c2Cc2ccccc2-3)cc1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H12F6O6S2/c22-20(23,24)34(28,29)32-18-9-8-13(11-19(18)33-35(30,31)21(25,26)27)15-6-3-7-16-14-5-2-1-4-12(14)10-17(15)16/h1-9,11H,10H2
InChIKeyGUWQAIVGVRSSLX-UHFFFAOYSA-N
XLogP5.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] 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 [4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 158373283) is [4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2cccc3c2Cc2ccccc2-3)cc1OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is GUWQAIVGVRSSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6O6S2/c22-20(23,24)34(28,29)32-18-9-8-13(11-19(18)33-35(30,31)21(25,26)27)15-6-3-7-16-14-5-2-1-4-12(14)10-17(15)16/h1-9,11H,10H2.
What are the key properties of [4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 538.44 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 158373283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).