(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate

C10H9F3O4S — CID 87222818

IUPAC(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
SMILESCC1Cc2c(cccc2OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C10H9F3O4S/c1-6-5-7-8(16-6)3-2-4-9(7)17-18(14,15)10(11,12)13/h2-4,6H,5H2,1H3
InChIKeyRPZWSZUINWBOCT-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.24
Rot. Bonds2

About (2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate

(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate (PubChem CID 87222818) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is (2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
PubChem CID87222818
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
SMILESCC1Cc2c(cccc2OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C10H9F3O4S/c1-6-5-7-8(16-6)3-2-4-9(7)17-18(14,15)10(11,12)13/h2-4,6H,5H2,1H3
InChIKeyRPZWSZUINWBOCT-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate (CID 87222818) is (2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate is CC1Cc2c(cccc2OS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of (2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
The InChIKey is RPZWSZUINWBOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-6-5-7-8(16-6)3-2-4-9(7)17-18(14,15)10(11,12)13/h2-4,6H,5H2,1H3.
What are the key properties of (2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate has a molecular weight of 282.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87222818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).