sodium;2-acetyloxybenzoate;carbonic acid

C10H9NaO7 — CID 66790092

IUPACsodium;2-acetyloxybenzoate;carbonic acid
SMILESCC(=O)Oc1ccccc1C(=O)[O-].O=C(O)O.[Na+]
InChIInChI=1S/C9H8O4.CH2O3.Na/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2-5H,1H3,(H,11,12);(H2,2,3,4);/q;;+1/p-1
InChIKeyBBGNSKKJRRGKHL-UHFFFAOYSA-M
MW264.16 g/mol
LogP-2.80
Rot. Bonds2

About sodium;2-acetyloxybenzoate;carbonic acid

sodium;2-acetyloxybenzoate;carbonic acid (PubChem CID 66790092) has the molecular formula C10H9NaO7 and a molecular weight of 264.16 g/mol. Its IUPAC name is sodium;2-acetyloxybenzoate;carbonic acid.

Molecular Properties

Compound Namesodium;2-acetyloxybenzoate;carbonic acid
PubChem CID66790092
Molecular FormulaC10H9NaO7
Molecular Weight264.16 g/mol
Exact Mass264.02
IUPAC Namesodium;2-acetyloxybenzoate;carbonic acid
SMILESCC(=O)Oc1ccccc1C(=O)[O-].O=C(O)O.[Na+]
InChIInChI=1S/C9H8O4.CH2O3.Na/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2-5H,1H3,(H,11,12);(H2,2,3,4);/q;;+1/p-1
InChIKeyBBGNSKKJRRGKHL-UHFFFAOYSA-M
XLogP-2.80
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 5-2.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
calcium;2-acetyloxybenzoate;urea
CID 23618458
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-propanoyloxybenzoate
CID 23200401
sodium 2-(2-hydroxybenzoyl)oxybenzoate
CID 23662396
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352
[2-(1-phenylethenyl)phenyl] acetate
CID 162348205
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306

Frequently Asked Questions

What is the IUPAC name of sodium;2-acetyloxybenzoate;carbonic acid?
The IUPAC name of sodium;2-acetyloxybenzoate;carbonic acid (CID 66790092) is sodium;2-acetyloxybenzoate;carbonic acid.
What is the SMILES notation for sodium;2-acetyloxybenzoate;carbonic acid?
The canonical SMILES for sodium;2-acetyloxybenzoate;carbonic acid is CC(=O)Oc1ccccc1C(=O)[O-].O=C(O)O.[Na+].
What is the InChIKey of sodium;2-acetyloxybenzoate;carbonic acid?
The InChIKey is BBGNSKKJRRGKHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O4.CH2O3.Na/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2-5H,1H3,(H,11,12);(H2,2,3,4);/q;;+1/p-1.
What are the key properties of sodium;2-acetyloxybenzoate;carbonic acid?
sodium;2-acetyloxybenzoate;carbonic acid has a molecular weight of 264.16 g/mol, XLogP of -2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-acetyloxybenzoate;carbonic acid is sourced from PubChem (CID 66790092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).