[(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate

C13H14F3NO5S — CID 58047527

IUPAC[(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESCC(=O)N[C@H](C)[C@@H]1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2O1
InChIInChI=1S/C13H14F3NO5S/c1-7(17-8(2)18)11-5-9-3-4-10(6-12(9)21-11)22-23(19,20)13(14,15)16/h3-4,6-7,11H,5H2,1-2H3,(H,17,18)/t7-,11+/m1/s1
InChIKeySIHAZCIFGLNQSU-HQJQHLMTSA-N
MW353.32 g/mol
LogP1.74
Rot. Bonds4

About [(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate

[(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate (PubChem CID 58047527) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is [(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
PubChem CID58047527
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name[(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESCC(=O)N[C@H](C)[C@@H]1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2O1
InChIInChI=1S/C13H14F3NO5S/c1-7(17-8(2)18)11-5-9-3-4-10(6-12(9)21-11)22-23(19,20)13(14,15)16/h3-4,6-7,11H,5H2,1-2H3,(H,17,18)/t7-,11+/m1/s1
InChIKeySIHAZCIFGLNQSU-HQJQHLMTSA-N
XLogP1.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
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 [(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate (CID 58047527) is [(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate is CC(=O)N[C@H](C)[C@@H]1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2O1.
What is the InChIKey of [(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The InChIKey is SIHAZCIFGLNQSU-HQJQHLMTSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c1-7(17-8(2)18)11-5-9-3-4-10(6-12(9)21-11)22-23(19,20)13(14,15)16/h3-4,6-7,11H,5H2,1-2H3,(H,17,18)/t7-,11+/m1/s1.
What are the key properties of [(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
[(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate has a molecular weight of 353.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58047527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).