(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate

C10H6F3NO4S — CID 21136372

IUPAC(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate
SMILESC=C1c2ccccc2C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H6F3NO4S/c1-6-7-4-2-3-5-8(7)9(15)14(6)18-19(16,17)10(11,12)13/h2-5H,1H2
InChIKeyXXEXOUDMSDFBJE-UHFFFAOYSA-N
MW293.22 g/mol
LogP1.89
Rot. Bonds2

About (1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate

(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate (PubChem CID 21136372) has the molecular formula C10H6F3NO4S and a molecular weight of 293.22 g/mol. Its IUPAC name is (1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate
PubChem CID21136372
Molecular FormulaC10H6F3NO4S
Molecular Weight293.22 g/mol
Exact Mass293.00
IUPAC Name(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate
SMILESC=C1c2ccccc2C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H6F3NO4S/c1-6-7-4-2-3-5-8(7)9(15)14(6)18-19(16,17)10(11,12)13/h2-5H,1H2
InChIKeyXXEXOUDMSDFBJE-UHFFFAOYSA-N
XLogP1.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate
CID 172703944
(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 138457047
[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate
CID 176878528
(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 147920349
(6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968461
(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968470
(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate
CID 162609330
[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 20594919
[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
CID 10020821
2-aminooxyisoindole-1,3-dione
CID 89054763
2-[2-(trifluoromethyl)phenoxy]isoindole-1,3-dione
CID 133057511
[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate
CID 13319660

Frequently Asked Questions

What is the IUPAC name of (1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate (CID 21136372) is (1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate is C=C1c2ccccc2C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate?
The InChIKey is XXEXOUDMSDFBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO4S/c1-6-7-4-2-3-5-8(7)9(15)14(6)18-19(16,17)10(11,12)13/h2-5H,1H2.
What are the key properties of (1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate?
(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate has a molecular weight of 293.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 21136372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).