[6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate

C20H16F3NO4S — CID 177232604

IUPAC[6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CCCC(c1ccccc1C#N)=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F3NO4S/c1-27-15-9-10-17-13(11-15)6-4-8-18(16-7-3-2-5-14(16)12-24)19(17)28-29(25,26)20(21,22)23/h2-3,5,7,9-11H,4,6,8H2,1H3
InChIKeyGVUNIWOTMWHQCH-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.64
Rot. Bonds4

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

[6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate (PubChem CID 177232604) has the molecular formula C20H16F3NO4S and a molecular weight of 423.41 g/mol. Its IUPAC name is [6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
PubChem CID177232604
Molecular FormulaC20H16F3NO4S
Molecular Weight423.41 g/mol
Exact Mass423.08
IUPAC Name[6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CCCC(c1ccccc1C#N)=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F3NO4S/c1-27-15-9-10-17-13(11-15)6-4-8-18(16-7-3-2-5-14(16)12-24)19(17)28-29(25,26)20(21,22)23/h2-3,5,7,9-11H,4,6,8H2,1H3
InChIKeyGVUNIWOTMWHQCH-UHFFFAOYSA-N
XLogP4.64
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.64
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 [6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate 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
methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262347
(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
(1-cyanoazulen-6-yl) trifluoromethanesulfonate
CID 10756684
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11243752
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
(14-methyl-18-oxatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-yl) trifluoromethanesulfonate
CID 90225655
(2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate
CID 20616855
methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 177232721
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801

Frequently Asked Questions

What is the IUPAC name of [6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate (CID 177232604) is [6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate is COc1ccc2c(c1)CCCC(c1ccccc1C#N)=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate?
The InChIKey is GVUNIWOTMWHQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4S/c1-27-15-9-10-17-13(11-15)6-4-8-18(16-7-3-2-5-14(16)12-24)19(17)28-29(25,26)20(21,22)23/h2-3,5,7,9-11H,4,6,8H2,1H3.
What are the key properties of [6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate?
[6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate has a molecular weight of 423.41 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 177232604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).