methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate

C21H13F3O5S — CID 10862986

IUPACmethyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate
SMILESCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C21H13F3O5S/c1-28-20(25)16-10-11-17(29-30(26,27)21(22,23)24)19-15(16)9-8-13-7-6-12-4-2-3-5-14(12)18(13)19/h2-11H,1H3
InChIKeyWIIFSBOLKAQSCX-UHFFFAOYSA-N
MW434.39 g/mol
LogP5.16
Rot. Bonds3

About methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate

methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate (PubChem CID 10862986) has the molecular formula C21H13F3O5S and a molecular weight of 434.39 g/mol. Its IUPAC name is methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate
PubChem CID10862986
Molecular FormulaC21H13F3O5S
Molecular Weight434.39 g/mol
Exact Mass434.04
IUPAC Namemethyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate
SMILESCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C21H13F3O5S/c1-28-20(25)16-10-11-17(29-30(26,27)21(22,23)24)19-15(16)9-8-13-7-6-12-4-2-3-5-14(12)18(13)19/h2-11H,1H3
InChIKeyWIIFSBOLKAQSCX-UHFFFAOYSA-N
XLogP5.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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 methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate?
The IUPAC name of methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate (CID 10862986) is methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate.
What is the SMILES notation for methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate?
The canonical SMILES for methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate is COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c2c1ccc1ccc3ccccc3c12.
What is the InChIKey of methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate?
The InChIKey is WIIFSBOLKAQSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3O5S/c1-28-20(25)16-10-11-17(29-30(26,27)21(22,23)24)19-15(16)9-8-13-7-6-12-4-2-3-5-14(12)18(13)19/h2-11H,1H3.
What are the key properties of methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate?
methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate has a molecular weight of 434.39 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate is sourced from PubChem (CID 10862986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).