cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

C20H11CsO5 — CID 162459831

IUPACcesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.[Cs+]
InChIInChI=1S/C20H12O5.Cs/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10,21H,(H,23,24);/q;+1/p-1
InChIKeyBECNJYSVPBAFQL-UHFFFAOYSA-M
MW464.21 g/mol
LogP-0.36
Rot. Bonds2

About cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (PubChem CID 162459831) has the molecular formula C20H11CsO5 and a molecular weight of 464.21 g/mol. Its IUPAC name is cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Namecesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
PubChem CID162459831
Molecular FormulaC20H11CsO5
Molecular Weight464.21 g/mol
Exact Mass463.97
IUPAC Namecesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.[Cs+]
InChIInChI=1S/C20H12O5.Cs/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10,21H,(H,23,24);/q;+1/p-1
InChIKeyBECNJYSVPBAFQL-UHFFFAOYSA-M
XLogP-0.36
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
CID 177485324
CID 177485324
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one
CID 90380477
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 59392436

Frequently Asked Questions

What is the IUPAC name of cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (CID 162459831) is cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.[Cs+].
What is the InChIKey of cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The InChIKey is BECNJYSVPBAFQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H12O5.Cs/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10,21H,(H,23,24);/q;+1/p-1.
What are the key properties of cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate has a molecular weight of 464.21 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 162459831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).