disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate

C20H14Na2O7 — CID 43833461

IUPACdisodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
SMILESO.O.O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C20H12O5.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2
InChIKeyQRVDHISKULQDSN-UHFFFAOYSA-L
MW412.31 g/mol
LogP-5.64
Rot. Bonds2

About disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate

disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate (PubChem CID 43833461) has the molecular formula C20H14Na2O7 and a molecular weight of 412.31 g/mol. Its IUPAC name is disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate.

Molecular Properties

Compound Namedisodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
PubChem CID43833461
Molecular FormulaC20H14Na2O7
Molecular Weight412.31 g/mol
Exact Mass412.05
IUPAC Namedisodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
SMILESO.O.O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C20H12O5.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2
InChIKeyQRVDHISKULQDSN-UHFFFAOYSA-L
XLogP-5.64
TPSA156.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 5-5.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
sodium 6-oxo-9-phenylxanthen-3-olate
CID 20719195
azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 161121265
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate
CID 53384586
9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
CID 101365060
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 59113869
9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
CID 54712934
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705

Frequently Asked Questions

What is the IUPAC name of disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate?
The IUPAC name of disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate (CID 43833461) is disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate.
What is the SMILES notation for disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate?
The canonical SMILES for disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate is O.O.O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+].
What is the InChIKey of disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate?
The InChIKey is QRVDHISKULQDSN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H12O5.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2.
What are the key properties of disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate?
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate has a molecular weight of 412.31 g/mol, XLogP of -5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate is sourced from PubChem (CID 43833461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).