(3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate

C10H8F3NO4S — CID 87900868

IUPAC(3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate
SMILESCOC1=NC(OS(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C10H8F3NO4S/c1-17-8-6-4-2-3-5-7(6)9(14-8)18-19(15,16)10(11,12)13/h2-5,9H,1H3
InChIKeyPBVUUXDMUPBQAR-UHFFFAOYSA-N
MW295.24 g/mol
LogP1.96
Rot. Bonds2

About (3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate

(3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate (PubChem CID 87900868) has the molecular formula C10H8F3NO4S and a molecular weight of 295.24 g/mol. Its IUPAC name is (3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate
PubChem CID87900868
Molecular FormulaC10H8F3NO4S
Molecular Weight295.24 g/mol
Exact Mass295.01
IUPAC Name(3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate
SMILESCOC1=NC(OS(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C10H8F3NO4S/c1-17-8-6-4-2-3-5-7(6)9(14-8)18-19(15,16)10(11,12)13/h2-5,9H,1H3
InChIKeyPBVUUXDMUPBQAR-UHFFFAOYSA-N
XLogP1.96
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate?
The IUPAC name of (3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate (CID 87900868) is (3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate is COC1=NC(OS(=O)(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of (3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate?
The InChIKey is PBVUUXDMUPBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4S/c1-17-8-6-4-2-3-5-7(6)9(14-8)18-19(15,16)10(11,12)13/h2-5,9H,1H3.
What are the key properties of (3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate?
(3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate has a molecular weight of 295.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87900868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).