sodium;2,3-dihydroxyterephthalic acid;hydride

C8H7NaO6 — CID 175464540

IUPACsodium;2,3-dihydroxyterephthalic acid;hydride
SMILESO=C(O)c1ccc(C(=O)O)c(O)c1O.[H-].[Na+]
InChIInChI=1S/C8H6O6.Na.H/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14;;/h1-2,9-10H,(H,11,12)(H,13,14);;/q;+1;-1
InChIKeyROAZLTZPPTVNSZ-UHFFFAOYSA-N
MW222.13 g/mol
LogP-2.39
Rot. Bonds2

About sodium;2,3-dihydroxyterephthalic acid;hydride

sodium;2,3-dihydroxyterephthalic acid;hydride (PubChem CID 175464540) has the molecular formula C8H7NaO6 and a molecular weight of 222.13 g/mol. Its IUPAC name is sodium;2,3-dihydroxyterephthalic acid;hydride.

Molecular Properties

Compound Namesodium;2,3-dihydroxyterephthalic acid;hydride
PubChem CID175464540
Molecular FormulaC8H7NaO6
Molecular Weight222.13 g/mol
Exact Mass222.01
IUPAC Namesodium;2,3-dihydroxyterephthalic acid;hydride
SMILESO=C(O)c1ccc(C(=O)O)c(O)c1O.[H-].[Na+]
InChIInChI=1S/C8H6O6.Na.H/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14;;/h1-2,9-10H,(H,11,12)(H,13,14);;/q;+1;-1
InChIKeyROAZLTZPPTVNSZ-UHFFFAOYSA-N
XLogP-2.39
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 5-2.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze sodium;2,3-dihydroxyterephthalic acid;hydride 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

CID 67856266
CID 67856266
CID 174724694
CID 174724694
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
5-deuterio-2,3-dihydroxybenzoic acid
CID 44540359
3-bromo-2,4-dihydroxybenzoic acid
CID 90007527
3,4-dihydroxyphthalic acid;nickel
CID 156700318
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
sodium;hydride;phthalic acid;hydrate
CID 173204002
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
CID 139947504
3-bromo-4-chloro-2-hydroxybenzoic acid
CID 131396911
4-amino-3-chloro-2-hydroxybenzoic acid
CID 54442590

Frequently Asked Questions

What is the IUPAC name of sodium;2,3-dihydroxyterephthalic acid;hydride?
The IUPAC name of sodium;2,3-dihydroxyterephthalic acid;hydride (CID 175464540) is sodium;2,3-dihydroxyterephthalic acid;hydride.
What is the SMILES notation for sodium;2,3-dihydroxyterephthalic acid;hydride?
The canonical SMILES for sodium;2,3-dihydroxyterephthalic acid;hydride is O=C(O)c1ccc(C(=O)O)c(O)c1O.[H-].[Na+].
What is the InChIKey of sodium;2,3-dihydroxyterephthalic acid;hydride?
The InChIKey is ROAZLTZPPTVNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O6.Na.H/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14;;/h1-2,9-10H,(H,11,12)(H,13,14);;/q;+1;-1.
What are the key properties of sodium;2,3-dihydroxyterephthalic acid;hydride?
sodium;2,3-dihydroxyterephthalic acid;hydride has a molecular weight of 222.13 g/mol, XLogP of -2.39, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3-dihydroxyterephthalic acid;hydride is sourced from PubChem (CID 175464540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).