(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate

C23H17FO5S — CID 118573460

IUPAC(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate
SMILESO=C1CCCc2cc3c(cc21)OCc1cc(OS(=O)(=O)c2ccc(F)cc2)ccc1-3
InChIInChI=1S/C23H17FO5S/c24-16-4-7-18(8-5-16)30(26,27)29-17-6-9-19-15(10-17)13-28-23-12-20-14(11-21(19)23)2-1-3-22(20)25/h4-12H,1-3,13H2
InChIKeyGETYRCJFGAEDNA-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.67
Rot. Bonds3

About (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate

(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate (PubChem CID 118573460) has the molecular formula C23H17FO5S and a molecular weight of 424.45 g/mol. Its IUPAC name is (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate
PubChem CID118573460
Molecular FormulaC23H17FO5S
Molecular Weight424.45 g/mol
Exact Mass424.08
IUPAC Name(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate
SMILESO=C1CCCc2cc3c(cc21)OCc1cc(OS(=O)(=O)c2ccc(F)cc2)ccc1-3
InChIInChI=1S/C23H17FO5S/c24-16-4-7-18(8-5-16)30(26,27)29-17-6-9-19-15(10-17)13-28-23-12-20-14(11-21(19)23)2-1-3-22(20)25/h4-12H,1-3,13H2
InChIKeyGETYRCJFGAEDNA-UHFFFAOYSA-N
XLogP4.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate?
The IUPAC name of (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate (CID 118573460) is (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate.
What is the SMILES notation for (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate?
The canonical SMILES for (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate is O=C1CCCc2cc3c(cc21)OCc1cc(OS(=O)(=O)c2ccc(F)cc2)ccc1-3.
What is the InChIKey of (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate?
The InChIKey is GETYRCJFGAEDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO5S/c24-16-4-7-18(8-5-16)30(26,27)29-17-6-9-19-15(10-17)13-28-23-12-20-14(11-21(19)23)2-1-3-22(20)25/h4-12H,1-3,13H2.
What are the key properties of (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate?
(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate has a molecular weight of 424.45 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-fluorobenzenesulfonate is sourced from PubChem (CID 118573460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).