sodium 5-formyl-2-hydroxy-3-methoxybenzoate

C9H7NaO5 — CID 23721913

IUPACsodium 5-formyl-2-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C=O)cc(C(=O)[O-])c1O.[Na+]
InChIInChI=1S/C9H8O5.Na/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13;/h2-4,11H,1H3,(H,12,13);/q;+1/p-1
InChIKeyZVFOQYRUNIOOSE-UHFFFAOYSA-M
MW218.14 g/mol
LogP-3.42
Rot. Bonds3

About sodium 5-formyl-2-hydroxy-3-methoxybenzoate

sodium 5-formyl-2-hydroxy-3-methoxybenzoate (PubChem CID 23721913) has the molecular formula C9H7NaO5 and a molecular weight of 218.14 g/mol. Its IUPAC name is sodium 5-formyl-2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Namesodium 5-formyl-2-hydroxy-3-methoxybenzoate
PubChem CID23721913
Molecular FormulaC9H7NaO5
Molecular Weight218.14 g/mol
Exact Mass218.02
IUPAC Namesodium 5-formyl-2-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C=O)cc(C(=O)[O-])c1O.[Na+]
InChIInChI=1S/C9H8O5.Na/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13;/h2-4,11H,1H3,(H,12,13);/q;+1/p-1
InChIKeyZVFOQYRUNIOOSE-UHFFFAOYSA-M
XLogP-3.42
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 5-3.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-formyl-2-hydroxy-3-methoxybenzoate
CID 76851767
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
5-formyl-3-methoxy-2-nitrobenzamide
CID 171023186
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
2-hydroxy-3-methoxy-5-[(E)-prop-1-enyl]benzoic acid
CID 84819506
methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121
2-(5-formyl-2-hydroxy-3-methoxyphenyl)guanidine
CID 118871773
3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde
CID 136617808
4-formyl-2-methoxycarbonylbenzoate
CID 170985787
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832

Frequently Asked Questions

What is the IUPAC name of sodium 5-formyl-2-hydroxy-3-methoxybenzoate?
The IUPAC name of sodium 5-formyl-2-hydroxy-3-methoxybenzoate (CID 23721913) is sodium 5-formyl-2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for sodium 5-formyl-2-hydroxy-3-methoxybenzoate?
The canonical SMILES for sodium 5-formyl-2-hydroxy-3-methoxybenzoate is COc1cc(C=O)cc(C(=O)[O-])c1O.[Na+].
What is the InChIKey of sodium 5-formyl-2-hydroxy-3-methoxybenzoate?
The InChIKey is ZVFOQYRUNIOOSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O5.Na/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13;/h2-4,11H,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 5-formyl-2-hydroxy-3-methoxybenzoate?
sodium 5-formyl-2-hydroxy-3-methoxybenzoate has a molecular weight of 218.14 g/mol, XLogP of -3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-formyl-2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 23721913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).