cinnolin-3-yl trifluoromethanesulfonate

C9H5F3N2O3S — CID 170578226

IUPACcinnolin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2nn1)C(F)(F)F
InChIInChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-8-5-6-3-1-2-4-7(6)13-14-8/h1-5H
InChIKeySZVJDDDWZDMMEZ-UHFFFAOYSA-N
MW278.21 g/mol
LogP1.86
Rot. Bonds2

About cinnolin-3-yl trifluoromethanesulfonate

cinnolin-3-yl trifluoromethanesulfonate (PubChem CID 170578226) has the molecular formula C9H5F3N2O3S and a molecular weight of 278.21 g/mol. Its IUPAC name is cinnolin-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namecinnolin-3-yl trifluoromethanesulfonate
PubChem CID170578226
Molecular FormulaC9H5F3N2O3S
Molecular Weight278.21 g/mol
Exact Mass278.00
IUPAC Namecinnolin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2nn1)C(F)(F)F
InChIInChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-8-5-6-3-1-2-4-7(6)13-14-8/h1-5H
InChIKeySZVJDDDWZDMMEZ-UHFFFAOYSA-N
XLogP1.86
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 51.86
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'}

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Related Compounds

cinnolin-3-yl 2,2,2-trifluoroacetate
CID 156790490
2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
CID 123591424
acridin-1-yl trifluoromethanesulfonate
CID 56994596
(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
CID 59636363
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
CID 87696274
(6-methylpyridazin-3-yl) trifluoromethanesulfonate
CID 11806794
5,6-dihydrofuro[2,3-c]pyridazin-3-yl trifluoromethanesulfonate
CID 86614156
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate
CID 71516518
(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate
CID 86633151
[5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate
CID 118104355
[7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate
CID 87431098

Frequently Asked Questions

What is the IUPAC name of cinnolin-3-yl trifluoromethanesulfonate?
The IUPAC name of cinnolin-3-yl trifluoromethanesulfonate (CID 170578226) is cinnolin-3-yl trifluoromethanesulfonate.
What is the SMILES notation for cinnolin-3-yl trifluoromethanesulfonate?
The canonical SMILES for cinnolin-3-yl trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccccc2nn1)C(F)(F)F.
What is the InChIKey of cinnolin-3-yl trifluoromethanesulfonate?
The InChIKey is SZVJDDDWZDMMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-8-5-6-3-1-2-4-7(6)13-14-8/h1-5H.
What are the key properties of cinnolin-3-yl trifluoromethanesulfonate?
cinnolin-3-yl trifluoromethanesulfonate has a molecular weight of 278.21 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cinnolin-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 170578226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).