(9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate

C18H13F3O5S — CID 90225651

IUPAC(9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate
SMILESCc1ccc2oc3c(c2c1)CCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-3
InChIInChI=1S/C18H13F3O5S/c1-10-2-5-15-14(8-10)12-6-7-24-16-9-11(3-4-13(16)17(12)25-15)26-27(22,23)18(19,20)21/h2-5,8-9H,6-7H2,1H3
InChIKeyKEOPETXFIZIWDO-UHFFFAOYSA-N
MW398.36 g/mol
LogP4.57
Rot. Bonds2

About (9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate

(9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate (PubChem CID 90225651) has the molecular formula C18H13F3O5S and a molecular weight of 398.36 g/mol. Its IUPAC name is (9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate
PubChem CID90225651
Molecular FormulaC18H13F3O5S
Molecular Weight398.36 g/mol
Exact Mass398.04
IUPAC Name(9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate
SMILESCc1ccc2oc3c(c2c1)CCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-3
InChIInChI=1S/C18H13F3O5S/c1-10-2-5-15-14(8-10)12-6-7-24-16-9-11(3-4-13(16)17(12)25-15)26-27(22,23)18(19,20)21/h2-5,8-9H,6-7H2,1H3
InChIKeyKEOPETXFIZIWDO-UHFFFAOYSA-N
XLogP4.57
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.57
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 (9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-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-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate (CID 90225651) is (9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate is Cc1ccc2oc3c(c2c1)CCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1-3.
What is the InChIKey of (9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate?
The InChIKey is KEOPETXFIZIWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O5S/c1-10-2-5-15-14(8-10)12-6-7-24-16-9-11(3-4-13(16)17(12)25-15)26-27(22,23)18(19,20)21/h2-5,8-9H,6-7H2,1H3.
What are the key properties of (9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate?
(9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate has a molecular weight of 398.36 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90225651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).