disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide

C20H9Br2Na2O5- — CID 172523512

IUPACdisodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide
SMILESO=C([O-])c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)[c-]ccc12.[Na+].[Na+].[OH-]
InChIInChI=1S/C20H9Br2O4.2Na.H2O/c21-14-7-3-6-12-16(10-4-1-2-5-11(10)20(24)25)13-8-9-15(23)17(22)19(13)26-18(12)14;;;/h1-6,8-9H,(H,24,25);;;1H2/q-1;2*+1;/p-2
InChIKeyQKUCUCHZOUSERR-UHFFFAOYSA-L
MW535.08 g/mol
LogP-1.92
Rot. Bonds2

About disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide

disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide (PubChem CID 172523512) has the molecular formula C20H9Br2Na2O5- and a molecular weight of 535.08 g/mol. Its IUPAC name is disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide.

Molecular Properties

Compound Namedisodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide
PubChem CID172523512
Molecular FormulaC20H9Br2Na2O5-
Molecular Weight535.08 g/mol
Exact Mass532.86
IUPAC Namedisodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide
SMILESO=C([O-])c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)[c-]ccc12.[Na+].[Na+].[OH-]
InChIInChI=1S/C20H9Br2O4.2Na.H2O/c21-14-7-3-6-12-16(10-4-1-2-5-11(10)20(24)25)13-8-9-15(23)17(22)19(13)26-18(12)14;;;/h1-6,8-9H,(H,24,25);;;1H2/q-1;2*+1;/p-2
InChIKeyQKUCUCHZOUSERR-UHFFFAOYSA-L
XLogP-1.92
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.08
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 59562296
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disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)
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Frequently Asked Questions

What is the IUPAC name of disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide?
The IUPAC name of disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide (CID 172523512) is disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide.
What is the SMILES notation for disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide?
The canonical SMILES for disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide is O=C([O-])c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)[c-]ccc12.[Na+].[Na+].[OH-].
What is the InChIKey of disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide?
The InChIKey is QKUCUCHZOUSERR-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H9Br2O4.2Na.H2O/c21-14-7-3-6-12-16(10-4-1-2-5-11(10)20(24)25)13-8-9-15(23)17(22)19(13)26-18(12)14;;;/h1-6,8-9H,(H,24,25);;;1H2/q-1;2*+1;/p-2.
What are the key properties of disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide?
disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide has a molecular weight of 535.08 g/mol, XLogP of -1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide is sourced from PubChem (CID 172523512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).