(3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate

C11H10F3NO5S — CID 87900891

IUPAC(3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate
SMILESCOC1=NC(OS(=O)(=O)C(F)(F)F)c2ccc(OC)cc21
InChIInChI=1S/C11H10F3NO5S/c1-18-6-3-4-7-8(5-6)9(19-2)15-10(7)20-21(16,17)11(12,13)14/h3-5,10H,1-2H3
InChIKeyFHYKEWYWILBSGY-UHFFFAOYSA-N
MW325.26 g/mol
LogP1.97
Rot. Bonds3

About (3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate

(3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate (PubChem CID 87900891) has the molecular formula C11H10F3NO5S and a molecular weight of 325.26 g/mol. Its IUPAC name is (3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate
PubChem CID87900891
Molecular FormulaC11H10F3NO5S
Molecular Weight325.26 g/mol
Exact Mass325.02
IUPAC Name(3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate
SMILESCOC1=NC(OS(=O)(=O)C(F)(F)F)c2ccc(OC)cc21
InChIInChI=1S/C11H10F3NO5S/c1-18-6-3-4-7-8(5-6)9(19-2)15-10(7)20-21(16,17)11(12,13)14/h3-5,10H,1-2H3
InChIKeyFHYKEWYWILBSGY-UHFFFAOYSA-N
XLogP1.97
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3-methoxy-1H-isoindol-1-yl) trifluoromethanesulfonate
CID 87900868
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11243752
(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate
CID 118409334
(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
CID 155625221
(2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate
CID 10863168
ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate
CID 167513567
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid
CID 70516068
2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid
CID 175579683
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103
2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
CID 86589678

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate?
The IUPAC name of (3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate (CID 87900891) is (3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate is COC1=NC(OS(=O)(=O)C(F)(F)F)c2ccc(OC)cc21.
What is the InChIKey of (3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate?
The InChIKey is FHYKEWYWILBSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO5S/c1-18-6-3-4-7-8(5-6)9(19-2)15-10(7)20-21(16,17)11(12,13)14/h3-5,10H,1-2H3.
What are the key properties of (3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate?
(3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate has a molecular weight of 325.26 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87900891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).