(2-oxochromen-7-yl) 3-fluorobenzenesulfonate

C15H9FO5S — CID 51168999

IUPAC(2-oxochromen-7-yl) 3-fluorobenzenesulfonate
SMILESO=c1ccc2ccc(OS(=O)(=O)c3cccc(F)c3)cc2o1
InChIInChI=1S/C15H9FO5S/c16-11-2-1-3-13(8-11)22(18,19)21-12-6-4-10-5-7-15(17)20-14(10)9-12/h1-9H
InChIKeyLFPYDEMULHQRAT-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.70
Rot. Bonds3

About (2-oxochromen-7-yl) 3-fluorobenzenesulfonate

(2-oxochromen-7-yl) 3-fluorobenzenesulfonate (PubChem CID 51168999) has the molecular formula C15H9FO5S and a molecular weight of 320.30 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 3-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 3-fluorobenzenesulfonate
PubChem CID51168999
Molecular FormulaC15H9FO5S
Molecular Weight320.30 g/mol
Exact Mass320.02
IUPAC Name(2-oxochromen-7-yl) 3-fluorobenzenesulfonate
SMILESO=c1ccc2ccc(OS(=O)(=O)c3cccc(F)c3)cc2o1
InChIInChI=1S/C15H9FO5S/c16-11-2-1-3-13(8-11)22(18,19)21-12-6-4-10-5-7-15(17)20-14(10)9-12/h1-9H
InChIKeyLFPYDEMULHQRAT-UHFFFAOYSA-N
XLogP2.70
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 3-fluorobenzenesulfonate?
The IUPAC name of (2-oxochromen-7-yl) 3-fluorobenzenesulfonate (CID 51168999) is (2-oxochromen-7-yl) 3-fluorobenzenesulfonate.
What is the SMILES notation for (2-oxochromen-7-yl) 3-fluorobenzenesulfonate?
The canonical SMILES for (2-oxochromen-7-yl) 3-fluorobenzenesulfonate is O=c1ccc2ccc(OS(=O)(=O)c3cccc(F)c3)cc2o1.
What is the InChIKey of (2-oxochromen-7-yl) 3-fluorobenzenesulfonate?
The InChIKey is LFPYDEMULHQRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FO5S/c16-11-2-1-3-13(8-11)22(18,19)21-12-6-4-10-5-7-15(17)20-14(10)9-12/h1-9H.
What are the key properties of (2-oxochromen-7-yl) 3-fluorobenzenesulfonate?
(2-oxochromen-7-yl) 3-fluorobenzenesulfonate has a molecular weight of 320.30 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 3-fluorobenzenesulfonate is sourced from PubChem (CID 51168999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).