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

C9H8F3NO4S — CID 139412540

IUPAC[(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESN[C@@H]1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C9H8F3NO4S/c10-9(11,12)18(14,15)17-5-1-2-6-7(13)4-16-8(6)3-5/h1-3,7H,4,13H2/t7-/m1/s1
InChIKeyWODQHRSHXXCQFV-SSDOTTSWSA-N
MW283.23 g/mol
LogP1.31
Rot. Bonds2

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

[(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate (PubChem CID 139412540) has the molecular formula C9H8F3NO4S and a molecular weight of 283.23 g/mol. Its IUPAC name is [(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
PubChem CID139412540
Molecular FormulaC9H8F3NO4S
Molecular Weight283.23 g/mol
Exact Mass283.01
IUPAC Name[(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESN[C@@H]1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C9H8F3NO4S/c10-9(11,12)18(14,15)17-5-1-2-6-7(13)4-16-8(6)3-5/h1-3,7H,4,13H2/t7-/m1/s1
InChIKeyWODQHRSHXXCQFV-SSDOTTSWSA-N
XLogP1.31
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.31
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 [(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate (CID 139412540) is [(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate is N[C@@H]1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The InChIKey is WODQHRSHXXCQFV-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c10-9(11,12)18(14,15)17-5-1-2-6-7(13)4-16-8(6)3-5/h1-3,7H,4,13H2/t7-/m1/s1.
What are the key properties of [(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
[(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate has a molecular weight of 283.23 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139412540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).