methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C20H15F5O5S — CID 163262347

IUPACmethyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H15F5O5S/c1-29-19(26)12-5-7-14-11(9-12)3-2-4-16(15-8-6-13(21)10-17(15)22)18(14)30-31(27,28)20(23,24)25/h5-10H,2-4H2,1H3
InChIKeyOFIBWGPTGRBCKQ-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.82
Rot. Bonds4

About methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163262347) has the molecular formula C20H15F5O5S and a molecular weight of 462.39 g/mol. Its IUPAC name is methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163262347
Molecular FormulaC20H15F5O5S
Molecular Weight462.39 g/mol
Exact Mass462.06
IUPAC Namemethyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H15F5O5S/c1-29-19(26)12-5-7-14-11(9-12)3-2-4-16(15-8-6-13(21)10-17(15)22)18(14)30-31(27,28)20(23,24)25/h5-10H,2-4H2,1H3
InChIKeyOFIBWGPTGRBCKQ-UHFFFAOYSA-N
XLogP4.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate with MolForge

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Related Compounds

methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 177232721
CID 163262844
CID 163262844
methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262972
methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
CID 163262627
[6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
CID 177232604
methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
CID 88911410
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
6-(2,4-difluorophenyl)-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262337
methyl 4-(cyclohexen-1-yl)-3-fluorobenzoate
CID 166570461
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 5-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 71304424

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163262347) is methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is OFIBWGPTGRBCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5O5S/c1-29-19(26)12-5-7-14-11(9-12)3-2-4-16(15-8-6-13(21)10-17(15)22)18(14)30-31(27,28)20(23,24)25/h5-10H,2-4H2,1H3.
What are the key properties of methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 462.39 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163262347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).