(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

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Related Compounds

(14-methyl-18-oxatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-yl) trifluoromethanesulfonate
CID 90225655
(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate
CID 22218239
[(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate
CID 118703507
(23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate
CID 158081401
(5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate
CID 130289704
5,14-dimethyl-18-oxatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaene
CID 90227674
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977
(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
CID 155625221
[(4Z)-5-methyl-3,6,7,8-tetrahydro-2H-1-benzoxecin-10-yl] trifluoromethanesulfonate
CID 66557314
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
(2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
CID 10829731
tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
CID 145004659

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).