(2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate

C21H19F3O5S — CID 139249523

IUPAC(2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OCc1ccccc1)CC(C)=C(OS(=O)(=O)C(F)(F)F)C=C2
InChIInChI=1S/C21H19F3O5S/c1-14-10-17-12-20(28-13-15-6-4-3-5-7-15)19(27-2)11-16(17)8-9-18(14)29-30(25,26)21(22,23)24/h3-9,11-12H,10,13H2,1-2H3
InChIKeyBNQGJESVFGQVST-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.98
Rot. Bonds6

About (2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate

(2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate (PubChem CID 139249523) has the molecular formula C21H19F3O5S and a molecular weight of 440.44 g/mol. Its IUPAC name is (2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate
PubChem CID139249523
Molecular FormulaC21H19F3O5S
Molecular Weight440.44 g/mol
Exact Mass440.09
IUPAC Name(2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OCc1ccccc1)CC(C)=C(OS(=O)(=O)C(F)(F)F)C=C2
InChIInChI=1S/C21H19F3O5S/c1-14-10-17-12-20(28-13-15-6-4-3-5-7-15)19(27-2)11-16(17)8-9-18(14)29-30(25,26)21(22,23)24/h3-9,11-12H,10,13H2,1-2H3
InChIKeyBNQGJESVFGQVST-UHFFFAOYSA-N
XLogP4.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.98
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'}

Analyze (2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-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 (2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate (CID 139249523) is (2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate is COc1cc2c(cc1OCc1ccccc1)CC(C)=C(OS(=O)(=O)C(F)(F)F)C=C2.
What is the InChIKey of (2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate?
The InChIKey is BNQGJESVFGQVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O5S/c1-14-10-17-12-20(28-13-15-6-4-3-5-7-15)19(27-2)11-16(17)8-9-18(14)29-30(25,26)21(22,23)24/h3-9,11-12H,10,13H2,1-2H3.
What are the key properties of (2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate?
(2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate has a molecular weight of 440.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-6-methyl-3-phenylmethoxy-5H-benzo[7]annulen-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 139249523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).