8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate

C12H11F3O3S — CID 11833200

IUPAC8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H11F3O3S/c13-12(14,15)19(16,17)18-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7-8H,2,4,6H2
InChIKeyDWWSNCDLXCJDOT-UHFFFAOYSA-N
MW292.28 g/mol
LogP3.23
Rot. Bonds2

About 8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate

8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate (PubChem CID 11833200) has the molecular formula C12H11F3O3S and a molecular weight of 292.28 g/mol. Its IUPAC name is 8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
PubChem CID11833200
Molecular FormulaC12H11F3O3S
Molecular Weight292.28 g/mol
Exact Mass292.04
IUPAC Name8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H11F3O3S/c13-12(14,15)19(16,17)18-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7-8H,2,4,6H2
InChIKeyDWWSNCDLXCJDOT-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate?
The IUPAC name of 8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate (CID 11833200) is 8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate.
What is the SMILES notation for 8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate?
The canonical SMILES for 8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate is O=S(=O)(OC1=CCCCc2ccccc21)C(F)(F)F.
What is the InChIKey of 8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate?
The InChIKey is DWWSNCDLXCJDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3S/c13-12(14,15)19(16,17)18-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7-8H,2,4,6H2.
What are the key properties of 8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate?
8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate has a molecular weight of 292.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate is sourced from PubChem (CID 11833200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).