[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate

C19H15ClF4O4S — CID 134521212

IUPAC[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CCCC(c1ccc(Cl)c(F)c1)=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H15ClF4O4S/c1-27-13-6-7-15-11(9-13)3-2-4-14(12-5-8-16(20)17(21)10-12)18(15)28-29(25,26)19(22,23)24/h5-10H,2-4H2,1H3
InChIKeyOKYBXTFYEKRNDL-UHFFFAOYSA-N
MW450.84 g/mol
LogP5.56
Rot. Bonds4

About [6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate

[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate (PubChem CID 134521212) has the molecular formula C19H15ClF4O4S and a molecular weight of 450.84 g/mol. Its IUPAC name is [6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
PubChem CID134521212
Molecular FormulaC19H15ClF4O4S
Molecular Weight450.84 g/mol
Exact Mass450.03
IUPAC Name[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CCCC(c1ccc(Cl)c(F)c1)=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H15ClF4O4S/c1-27-13-6-7-15-11(9-13)3-2-4-14(12-5-8-16(20)17(21)10-12)18(15)28-29(25,26)19(22,23)24/h5-10H,2-4H2,1H3
InChIKeyOKYBXTFYEKRNDL-UHFFFAOYSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
CID 177232604
methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262347
[3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate
CID 123535853
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
CID 155222030
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
tert-butyl 3-[5-[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]pyrazin-2-yl]oxypyrrolidine-1-carboxylate
CID 134520782
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11243752
6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane
CID 177232639
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
CID 155625221
6-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 107881278

Frequently Asked Questions

What is the IUPAC name of [6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate (CID 134521212) is [6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate is COc1ccc2c(c1)CCCC(c1ccc(Cl)c(F)c1)=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate?
The InChIKey is OKYBXTFYEKRNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4O4S/c1-27-13-6-7-15-11(9-13)3-2-4-14(12-5-8-16(20)17(21)10-12)18(15)28-29(25,26)19(22,23)24/h5-10H,2-4H2,1H3.
What are the key properties of [6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate?
[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate has a molecular weight of 450.84 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134521212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).