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

C13H13F3O4S — CID 155712357

IUPAC(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)C=C(OS(=O)(=O)C(F)(F)F)CCC2
InChIInChI=1S/C13H13F3O4S/c1-19-11-6-5-9-3-2-4-12(8-10(9)7-11)20-21(17,18)13(14,15)16/h5-8H,2-4H2,1H3
InChIKeySZZZHWDMOSHTCJ-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.24
Rot. Bonds3

About (3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate

(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate (PubChem CID 155712357) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is (3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
PubChem CID155712357
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Name(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)C=C(OS(=O)(=O)C(F)(F)F)CCC2
InChIInChI=1S/C13H13F3O4S/c1-19-11-6-5-9-3-2-4-12(8-10(9)7-11)20-21(17,18)13(14,15)16/h5-8H,2-4H2,1H3
InChIKeySZZZHWDMOSHTCJ-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
CID 155222030
2,6-dimethoxy-8,9-dihydro-7H-benzo[7]annulene
CID 143787705
3,6-dimethoxy-1,2-dihydronaphthalene
CID 13364263
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11243752
7-methoxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 67598336
[(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate
CID 156780570
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560
[6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
CID 177232604
[6-(4-chloro-3-fluorophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
CID 134521212
[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate
CID 157202526

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate?
The IUPAC name of (3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate (CID 155712357) is (3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate is COc1ccc2c(c1)C=C(OS(=O)(=O)C(F)(F)F)CCC2.
What is the InChIKey of (3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate?
The InChIKey is SZZZHWDMOSHTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4S/c1-19-11-6-5-9-3-2-4-12(8-10(9)7-11)20-21(17,18)13(14,15)16/h5-8H,2-4H2,1H3.
What are the key properties of (3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate?
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate has a molecular weight of 322.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 155712357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).