(1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate

C15H9F3N2O5S — CID 172703944

IUPAC(1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=NOc2ccccc2)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H9F3N2O5S/c16-15(17,18)26(22,23)25-20-13(19-24-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(20)21/h1-9H
InChIKeyDIFIKGWMJWWELD-UHFFFAOYSA-N
MW386.31 g/mol
LogP2.66
Rot. Bonds4

About (1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate

(1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate (PubChem CID 172703944) has the molecular formula C15H9F3N2O5S and a molecular weight of 386.31 g/mol. Its IUPAC name is (1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate
PubChem CID172703944
Molecular FormulaC15H9F3N2O5S
Molecular Weight386.31 g/mol
Exact Mass386.02
IUPAC Name(1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=NOc2ccccc2)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H9F3N2O5S/c16-15(17,18)26(22,23)25-20-13(19-24-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(20)21/h1-9H
InChIKeyDIFIKGWMJWWELD-UHFFFAOYSA-N
XLogP2.66
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate
CID 21136372
[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 20594919
(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 138457047
(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 147920349
[phenoxy(trifluoromethylsulfonyloxy)alumanyl] trifluoromethanesulfonate
CID 16689064
(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
[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate
CID 176878528
(6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968461
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
(1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate
CID 175148952
2-[2-(trifluoromethyl)phenoxy]isoindole-1,3-dione
CID 133057511

Frequently Asked Questions

What is the IUPAC name of (1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate (CID 172703944) is (1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate is O=C1c2ccccc2C(=NOc2ccccc2)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate?
The InChIKey is DIFIKGWMJWWELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O5S/c16-15(17,18)26(22,23)25-20-13(19-24-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(20)21/h1-9H.
What are the key properties of (1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate?
(1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate has a molecular weight of 386.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-3-phenoxyiminoisoindol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 172703944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).