[3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate

C15H14F3NO5S — CID 18007989

IUPAC[3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESO=C(NCCc1coc2ccc(OS(=O)(=O)C(F)(F)F)cc12)C1CC1
InChIInChI=1S/C15H14F3NO5S/c16-15(17,18)25(21,22)24-11-3-4-13-12(7-11)10(8-23-13)5-6-19-14(20)9-1-2-9/h3-4,7-9H,1-2,5-6H2,(H,19,20)
InChIKeyDWHSIIQRUVRXPP-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.73
Rot. Bonds6

About [3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate

[3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate (PubChem CID 18007989) has the molecular formula C15H14F3NO5S and a molecular weight of 377.34 g/mol. Its IUPAC name is [3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
PubChem CID18007989
Molecular FormulaC15H14F3NO5S
Molecular Weight377.34 g/mol
Exact Mass377.05
IUPAC Name[3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESO=C(NCCc1coc2ccc(OS(=O)(=O)C(F)(F)F)cc12)C1CC1
InChIInChI=1S/C15H14F3NO5S/c16-15(17,18)25(21,22)24-11-3-4-13-12(7-11)10(8-23-13)5-6-19-14(20)9-1-2-9/h3-4,7-9H,1-2,5-6H2,(H,19,20)
InChIKeyDWHSIIQRUVRXPP-UHFFFAOYSA-N
XLogP2.73
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.73
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 [3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate (CID 18007989) is [3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate is O=C(NCCc1coc2ccc(OS(=O)(=O)C(F)(F)F)cc12)C1CC1.
What is the InChIKey of [3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The InChIKey is DWHSIIQRUVRXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO5S/c16-15(17,18)25(21,22)24-11-3-4-13-12(7-11)10(8-23-13)5-6-19-14(20)9-1-2-9/h3-4,7-9H,1-2,5-6H2,(H,19,20).
What are the key properties of [3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
[3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate has a molecular weight of 377.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18007989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).