(4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate

C22H15FO5S — CID 7198788

IUPAC(4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate
SMILESCc1c(-c2ccccc2)c(=O)oc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C22H15FO5S/c1-14-19-13-17(28-29(25,26)18-10-7-16(23)8-11-18)9-12-20(19)27-22(24)21(14)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyAANLZCRAGVNTTF-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.68
Rot. Bonds4

About (4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate

(4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate (PubChem CID 7198788) has the molecular formula C22H15FO5S and a molecular weight of 410.42 g/mol. Its IUPAC name is (4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate
PubChem CID7198788
Molecular FormulaC22H15FO5S
Molecular Weight410.42 g/mol
Exact Mass410.06
IUPAC Name(4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate
SMILESCc1c(-c2ccccc2)c(=O)oc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C22H15FO5S/c1-14-19-13-17(28-29(25,26)18-10-7-16(23)8-11-18)9-12-20(19)27-22(24)21(14)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyAANLZCRAGVNTTF-UHFFFAOYSA-N
XLogP4.68
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.68
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 (4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate?
The IUPAC name of (4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate (CID 7198788) is (4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate.
What is the SMILES notation for (4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate?
The canonical SMILES for (4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate is Cc1c(-c2ccccc2)c(=O)oc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc12.
What is the InChIKey of (4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate?
The InChIKey is AANLZCRAGVNTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FO5S/c1-14-19-13-17(28-29(25,26)18-10-7-16(23)8-11-18)9-12-20(19)27-22(24)21(14)15-5-3-2-4-6-15/h2-13H,1H3.
What are the key properties of (4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate?
(4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate has a molecular weight of 410.42 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate is sourced from PubChem (CID 7198788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).