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

C23H18O5S — CID 118573523

IUPAC2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid
SMILESO=C1CCCc2cc3c(cc21)OCc1cc(-c2ccccc2S(=O)(=O)O)ccc1-3
InChIInChI=1S/C23H18O5S/c24-21-6-3-4-14-11-20-17-9-8-15(10-16(17)13-28-22(20)12-19(14)21)18-5-1-2-7-23(18)29(25,26)27/h1-2,5,7-12H,3-4,6,13H2,(H,25,26,27)
InChIKeyBOFOVUHAASIALG-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.68
Rot. Bonds2

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

2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid (PubChem CID 118573523) has the molecular formula C23H18O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid
PubChem CID118573523
Molecular FormulaC23H18O5S
Molecular Weight406.46 g/mol
Exact Mass406.09
IUPAC Name2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid
SMILESO=C1CCCc2cc3c(cc21)OCc1cc(-c2ccccc2S(=O)(=O)O)ccc1-3
InChIInChI=1S/C23H18O5S/c24-21-6-3-4-14-11-20-17-9-8-15(10-16(17)13-28-22(20)12-19(14)21)18-5-1-2-7-23(18)29(25,26)27/h1-2,5,7-12H,3-4,6,13H2,(H,25,26,27)
InChIKeyBOFOVUHAASIALG-UHFFFAOYSA-N
XLogP4.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid?
The IUPAC name of 2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid (CID 118573523) is 2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid?
The canonical SMILES for 2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid is O=C1CCCc2cc3c(cc21)OCc1cc(-c2ccccc2S(=O)(=O)O)ccc1-3.
What is the InChIKey of 2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid?
The InChIKey is BOFOVUHAASIALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5S/c24-21-6-3-4-14-11-20-17-9-8-15(10-16(17)13-28-22(20)12-19(14)21)18-5-1-2-7-23(18)29(25,26)27/h1-2,5,7-12H,3-4,6,13H2,(H,25,26,27).
What are the key properties of 2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid?
2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid has a molecular weight of 406.46 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)benzenesulfonic acid is sourced from PubChem (CID 118573523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).