cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate

C8H9F3O3S — CID 11032051

IUPACcyclohepta-1,6-dien-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCCC=C1)C(F)(F)F
InChIInChI=1S/C8H9F3O3S/c9-8(10,11)15(12,13)14-7-5-3-1-2-4-6-7/h3,5-6H,1-2,4H2
InChIKeyNRQGTQINKXRJOZ-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.48
Rot. Bonds2

About cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate

cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate (PubChem CID 11032051) has the molecular formula C8H9F3O3S and a molecular weight of 242.22 g/mol. Its IUPAC name is cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohepta-1,6-dien-1-yl trifluoromethanesulfonate
PubChem CID11032051
Molecular FormulaC8H9F3O3S
Molecular Weight242.22 g/mol
Exact Mass242.02
IUPAC Namecyclohepta-1,6-dien-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCCC=C1)C(F)(F)F
InChIInChI=1S/C8H9F3O3S/c9-8(10,11)15(12,13)14-7-5-3-1-2-4-6-7/h3,5-6H,1-2,4H2
InChIKeyNRQGTQINKXRJOZ-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium
CID 173368820
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
CID 11833200
spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate
CID 122573938
(9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
CID 10880595
[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
CID 102574213
(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
CID 122583120
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate
CID 165403707
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate?
The IUPAC name of cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate (CID 11032051) is cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate.
What is the SMILES notation for cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate?
The canonical SMILES for cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate is O=S(=O)(OC1=CCCCC=C1)C(F)(F)F.
What is the InChIKey of cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate?
The InChIKey is NRQGTQINKXRJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3S/c9-8(10,11)15(12,13)14-7-5-3-1-2-4-6-7/h3,5-6H,1-2,4H2.
What are the key properties of cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate?
cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate has a molecular weight of 242.22 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,6-dien-1-yl trifluoromethanesulfonate is sourced from PubChem (CID 11032051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).