(1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate

C19H19F3O8S — CID 24959805

IUPAC(1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1OS(=O)(=O)C(F)(F)F)COCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C19H19F3O8S/c1-25-13-6-5-11-12(16(13)30-31(23,24)19(20,21)22)9-29-8-10-7-14(26-2)17(27-3)18(28-4)15(10)11/h5-7H,8-9H2,1-4H3
InChIKeyJYFGIACZMDHOCH-UHFFFAOYSA-N
MW464.41 g/mol
LogP3.65
Rot. Bonds6

About (1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate

(1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate (PubChem CID 24959805) has the molecular formula C19H19F3O8S and a molecular weight of 464.41 g/mol. Its IUPAC name is (1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate
PubChem CID24959805
Molecular FormulaC19H19F3O8S
Molecular Weight464.41 g/mol
Exact Mass464.08
IUPAC Name(1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1OS(=O)(=O)C(F)(F)F)COCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C19H19F3O8S/c1-25-13-6-5-11-12(16(13)30-31(23,24)19(20,21)22)9-29-8-10-7-14(26-2)17(27-3)18(28-4)15(10)11/h5-7H,8-9H2,1-4H3
InChIKeyJYFGIACZMDHOCH-UHFFFAOYSA-N
XLogP3.65
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate?
The IUPAC name of (1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate (CID 24959805) is (1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate is COc1ccc2c(c1OS(=O)(=O)C(F)(F)F)COCc1cc(OC)c(OC)c(OC)c1-2.
What is the InChIKey of (1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate?
The InChIKey is JYFGIACZMDHOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O8S/c1-25-13-6-5-11-12(16(13)30-31(23,24)19(20,21)22)9-29-8-10-7-14(26-2)17(27-3)18(28-4)15(10)11/h5-7H,8-9H2,1-4H3.
What are the key properties of (1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate?
(1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate has a molecular weight of 464.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 24959805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).