[3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate

C20H21F3O5S — CID 142915403

IUPAC[3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C2CCCc3c(cc(OC)cc3OS(=O)(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C20H21F3O5S/c1-26-16-8-6-13(7-9-16)14-4-3-5-18-15(10-14)11-17(27-2)12-19(18)28-29(24,25)20(21,22)23/h6-9,11-12,14H,3-5,10H2,1-2H3
InChIKeyDYNVHYIOZVHZTR-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.59
Rot. Bonds5

About [3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate

[3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate (PubChem CID 142915403) has the molecular formula C20H21F3O5S and a molecular weight of 430.44 g/mol. Its IUPAC name is [3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate
PubChem CID142915403
Molecular FormulaC20H21F3O5S
Molecular Weight430.44 g/mol
Exact Mass430.11
IUPAC Name[3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C2CCCc3c(cc(OC)cc3OS(=O)(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C20H21F3O5S/c1-26-16-8-6-13(7-9-16)14-4-3-5-18-15(10-14)11-17(27-2)12-19(18)28-29(24,25)20(21,22)23/h6-9,11-12,14H,3-5,10H2,1-2H3
InChIKeyDYNVHYIOZVHZTR-UHFFFAOYSA-N
XLogP4.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.59
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'}

Analyze [3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate
CID 156780570
(6R)-1,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 129392139
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
[2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961456
[(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate
CID 134926423
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
CID 155222030
3-(4-methoxyphenyl)cyclopentan-1-one
CID 14090910
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate (CID 142915403) is [3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate is COc1ccc(C2CCCc3c(cc(OC)cc3OS(=O)(=O)C(F)(F)F)C2)cc1.
What is the InChIKey of [3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate?
The InChIKey is DYNVHYIOZVHZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O5S/c1-26-16-8-6-13(7-9-16)14-4-3-5-18-15(10-14)11-17(27-2)12-19(18)28-29(24,25)20(21,22)23/h6-9,11-12,14H,3-5,10H2,1-2H3.
What are the key properties of [3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate?
[3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate has a molecular weight of 430.44 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142915403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).