(2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate

C16H11F3O4S — CID 10861195

IUPAC(2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC(c2ccccc2)Oc2ccccc21)C(F)(F)F
InChIInChI=1S/C16H11F3O4S/c17-16(18,19)24(20,21)23-15-10-14(11-6-2-1-3-7-11)22-13-9-5-4-8-12(13)15/h1-10,14H
InChIKeyVECFJYGOLIBQRN-UHFFFAOYSA-N
MW356.32 g/mol
LogP4.03
Rot. Bonds3

About (2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate

(2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate (PubChem CID 10861195) has the molecular formula C16H11F3O4S and a molecular weight of 356.32 g/mol. Its IUPAC name is (2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate
PubChem CID10861195
Molecular FormulaC16H11F3O4S
Molecular Weight356.32 g/mol
Exact Mass356.03
IUPAC Name(2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC(c2ccccc2)Oc2ccccc21)C(F)(F)F
InChIInChI=1S/C16H11F3O4S/c17-16(18,19)24(20,21)23-15-10-14(11-6-2-1-3-7-11)22-13-9-5-4-8-12(13)15/h1-10,14H
InChIKeyVECFJYGOLIBQRN-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate (CID 10861195) is (2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate is O=S(=O)(OC1=CC(c2ccccc2)Oc2ccccc21)C(F)(F)F.
What is the InChIKey of (2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate?
The InChIKey is VECFJYGOLIBQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O4S/c17-16(18,19)24(20,21)23-15-10-14(11-6-2-1-3-7-11)22-13-9-5-4-8-12(13)15/h1-10,14H.
What are the key properties of (2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate?
(2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate has a molecular weight of 356.32 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-2H-chromen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10861195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).