[3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate

C21H18F6O5S — CID 123535853

IUPAC[3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate
SMILESCOc1cc(C2=C(OS(=O)(=O)C(F)(F)C(F)F)c3cc(F)c(OC)cc3CCC2)ccc1F
InChIInChI=1S/C21H18F6O5S/c1-30-17-9-12(6-7-15(17)22)13-5-3-4-11-8-18(31-2)16(23)10-14(11)19(13)32-33(28,29)21(26,27)20(24)25/h6-10,20H,3-5H2,1-2H3
InChIKeyCRZFDHCISHWXEX-UHFFFAOYSA-N
MW496.43 g/mol
LogP5.39
Rot. Bonds7

About [3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate

[3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 123535853) has the molecular formula C21H18F6O5S and a molecular weight of 496.43 g/mol. Its IUPAC name is [3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name[3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate
PubChem CID123535853
Molecular FormulaC21H18F6O5S
Molecular Weight496.43 g/mol
Exact Mass496.08
IUPAC Name[3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate
SMILESCOc1cc(C2=C(OS(=O)(=O)C(F)(F)C(F)F)c3cc(F)c(OC)cc3CCC2)ccc1F
InChIInChI=1S/C21H18F6O5S/c1-30-17-9-12(6-7-15(17)22)13-5-3-4-11-8-18(31-2)16(23)10-14(11)19(13)32-33(28,29)21(26,27)20(24)25/h6-10,20H,3-5H2,1-2H3
InChIKeyCRZFDHCISHWXEX-UHFFFAOYSA-N
XLogP5.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate with MolForge

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Related Compounds

[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
CID 134521212
1-fluoro-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917666
methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262347
2-fluoro-3-methoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 169495029
4-[2-(4-chloro-3-methoxyphenyl)cyclopenten-1-yl]-2,5-difluorobenzenesulfonamide
CID 22746101
[6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
CID 177232604
4-(cyclopenten-1-yl)-1-fluoro-2-methoxybenzene
CID 57475769
5-(4-fluoro-3-methoxyphenyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 53223404
2-(difluoromethyl)-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917318
1-fluoro-2-methoxy-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118821679
1,3-dichloro-5-(4-fluoro-3-methoxyphenyl)benzene
CID 134623746
1-fluoro-2,4-dimethoxy-5-(trifluoromethylsulfanyl)benzene
CID 118807849

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of [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) is [3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for [3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for [3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate is COc1cc(C2=C(OS(=O)(=O)C(F)(F)C(F)F)c3cc(F)c(OC)cc3CCC2)ccc1F.
What is the InChIKey of [3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is CRZFDHCISHWXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O5S/c1-30-17-9-12(6-7-15(17)22)13-5-3-4-11-8-18(31-2)16(23)10-14(11)19(13)32-33(28,29)21(26,27)20(24)25/h6-10,20H,3-5H2,1-2H3.
What are the key properties of [3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate?
[3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 496.43 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] 1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 123535853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).