[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate

C17H15F3O7S2 — CID 86599077

IUPAC[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(OS(=O)(=O)C(F)(F)F)c3O2)cc1
InChIInChI=1S/C17H15F3O7S2/c1-11-5-7-14(8-6-11)28(21,22)25-10-13-9-12-3-2-4-15(16(12)26-13)27-29(23,24)17(18,19)20/h2-8,13H,9-10H2,1H3
InChIKeyHZEYSBBHHZIEAQ-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.93
Rot. Bonds6

About [7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate

[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86599077) has the molecular formula C17H15F3O7S2 and a molecular weight of 452.43 g/mol. Its IUPAC name is [7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86599077
Molecular FormulaC17H15F3O7S2
Molecular Weight452.43 g/mol
Exact Mass452.02
IUPAC Name[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3cccc(OS(=O)(=O)C(F)(F)F)c3O2)cc1
InChIInChI=1S/C17H15F3O7S2/c1-11-5-7-14(8-6-11)28(21,22)25-10-13-9-12-3-2-4-15(16(12)26-13)27-29(23,24)17(18,19)20/h2-8,13H,9-10H2,1H3
InChIKeyHZEYSBBHHZIEAQ-UHFFFAOYSA-N
XLogP2.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate (CID 86599077) is [7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cc3cccc(OS(=O)(=O)C(F)(F)F)c3O2)cc1.
What is the InChIKey of [7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HZEYSBBHHZIEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O7S2/c1-11-5-7-14(8-6-11)28(21,22)25-10-13-9-12-3-2-4-15(16(12)26-13)27-29(23,24)17(18,19)20/h2-8,13H,9-10H2,1H3.
What are the key properties of [7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate?
[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 452.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86599077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).