(3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate

C17H13F3O5S — CID 19428307

IUPAC(3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate
SMILESO=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2OCC1Cc1ccccc1
InChIInChI=1S/C17H13F3O5S/c18-17(19,20)26(22,23)25-13-6-7-14-15(9-13)24-10-12(16(14)21)8-11-4-2-1-3-5-11/h1-7,9,12H,8,10H2
InChIKeyVWWOTMLSZOSHDK-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.35
Rot. Bonds4

About (3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate

(3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate (PubChem CID 19428307) has the molecular formula C17H13F3O5S and a molecular weight of 386.35 g/mol. Its IUPAC name is (3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate
PubChem CID19428307
Molecular FormulaC17H13F3O5S
Molecular Weight386.35 g/mol
Exact Mass386.04
IUPAC Name(3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate
SMILESO=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2OCC1Cc1ccccc1
InChIInChI=1S/C17H13F3O5S/c18-17(19,20)26(22,23)25-13-6-7-14-15(9-13)24-10-12(16(14)21)8-11-4-2-1-3-5-11/h1-7,9,12H,8,10H2
InChIKeyVWWOTMLSZOSHDK-UHFFFAOYSA-N
XLogP3.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
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-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate?
The IUPAC name of (3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate (CID 19428307) is (3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate is O=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2OCC1Cc1ccccc1.
What is the InChIKey of (3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate?
The InChIKey is VWWOTMLSZOSHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O5S/c18-17(19,20)26(22,23)25-13-6-7-14-15(9-13)24-10-12(16(14)21)8-11-4-2-1-3-5-11/h1-7,9,12H,8,10H2.
What are the key properties of (3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate?
(3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate has a molecular weight of 386.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 19428307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).