calcium;carboxy 2-hydroxybenzoate;hydride

C8H8CaO5 — CID 173402978

IUPACcalcium;carboxy 2-hydroxybenzoate;hydride
SMILESO=C(O)OC(=O)c1ccccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H6O5.Ca.2H/c9-6-4-2-1-3-5(6)7(10)13-8(11)12;;;/h1-4,9H,(H,11,12);;;/q;+2;2*-1
InChIKeyVFGMMLSSZXUSIC-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.07
Rot. Bonds1

About calcium;carboxy 2-hydroxybenzoate;hydride

calcium;carboxy 2-hydroxybenzoate;hydride (PubChem CID 173402978) has the molecular formula C8H8CaO5 and a molecular weight of 224.23 g/mol. Its IUPAC name is calcium;carboxy 2-hydroxybenzoate;hydride.

Molecular Properties

Compound Namecalcium;carboxy 2-hydroxybenzoate;hydride
PubChem CID173402978
Molecular FormulaC8H8CaO5
Molecular Weight224.23 g/mol
Exact Mass224.00
IUPAC Namecalcium;carboxy 2-hydroxybenzoate;hydride
SMILESO=C(O)OC(=O)c1ccccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H6O5.Ca.2H/c9-6-4-2-1-3-5(6)7(10)13-8(11)12;;;/h1-4,9H,(H,11,12);;;/q;+2;2*-1
InChIKeyVFGMMLSSZXUSIC-UHFFFAOYSA-N
XLogP1.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dicarboxy benzene-1,2-dicarboxylate
CID 57208478
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
bis(2-hydroxybenzoyl) pentanedioate
CID 57233739
amino 2-hydroxybenzoate
CID 12598418
(2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate
CID 88744397
sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate
CID 174865772
[(2S)-2-aminopropanoyl] 2-hydroxybenzoate
CID 151967003
strontium;hydride;2-hydroxybenzoic acid
CID 172999910
dilithium;hydride;2-hydroxybenzoic acid
CID 173002091

Frequently Asked Questions

What is the IUPAC name of calcium;carboxy 2-hydroxybenzoate;hydride?
The IUPAC name of calcium;carboxy 2-hydroxybenzoate;hydride (CID 173402978) is calcium;carboxy 2-hydroxybenzoate;hydride.
What is the SMILES notation for calcium;carboxy 2-hydroxybenzoate;hydride?
The canonical SMILES for calcium;carboxy 2-hydroxybenzoate;hydride is O=C(O)OC(=O)c1ccccc1O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;carboxy 2-hydroxybenzoate;hydride?
The InChIKey is VFGMMLSSZXUSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5.Ca.2H/c9-6-4-2-1-3-5(6)7(10)13-8(11)12;;;/h1-4,9H,(H,11,12);;;/q;+2;2*-1.
What are the key properties of calcium;carboxy 2-hydroxybenzoate;hydride?
calcium;carboxy 2-hydroxybenzoate;hydride has a molecular weight of 224.23 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;carboxy 2-hydroxybenzoate;hydride is sourced from PubChem (CID 173402978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).