methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate

C14H13F3O5S — CID 88911410

IUPACmethyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCCC2
InChIInChI=1S/C14H13F3O5S/c1-21-13(18)10-7-6-9-4-2-3-5-12(11(9)8-10)22-23(19,20)14(15,16)17/h5-8H,2-4H2,1H3
InChIKeyVYNRNWIXWNFFDR-UHFFFAOYSA-N
MW350.31 g/mol
LogP3.02
Rot. Bonds3

About methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate

methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate (PubChem CID 88911410) has the molecular formula C14H13F3O5S and a molecular weight of 350.31 g/mol. Its IUPAC name is methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
PubChem CID88911410
Molecular FormulaC14H13F3O5S
Molecular Weight350.31 g/mol
Exact Mass350.04
IUPAC Namemethyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCCC2
InChIInChI=1S/C14H13F3O5S/c1-21-13(18)10-7-6-9-4-2-3-5-12(11(9)8-10)22-23(19,20)14(15,16)17/h5-8H,2-4H2,1H3
InChIKeyVYNRNWIXWNFFDR-UHFFFAOYSA-N
XLogP3.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 53.02
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate?
The IUPAC name of methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate (CID 88911410) is methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate.
What is the SMILES notation for methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate?
The canonical SMILES for methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate is COC(=O)c1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCCC2.
What is the InChIKey of methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate?
The InChIKey is VYNRNWIXWNFFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O5S/c1-21-13(18)10-7-6-9-4-2-3-5-12(11(9)8-10)22-23(19,20)14(15,16)17/h5-8H,2-4H2,1H3.
What are the key properties of methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate?
methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate has a molecular weight of 350.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate is sourced from PubChem (CID 88911410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).