potassium;2-acetyloxybenzoic acid;chloride

C9H8ClKO4 — CID 161210106

IUPACpotassium;2-acetyloxybenzoic acid;chloride
SMILESCC(=O)Oc1ccccc1C(=O)O.[Cl-].[K+]
InChIInChI=1S/C9H8O4.ClH.K/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;;/h2-5H,1H3,(H,11,12);1H;/q;;+1/p-1
InChIKeyUWCVLCCZKINXOR-UHFFFAOYSA-M
MW254.71 g/mol
LogP-4.68
Rot. Bonds2

About potassium;2-acetyloxybenzoic acid;chloride

potassium;2-acetyloxybenzoic acid;chloride (PubChem CID 161210106) has the molecular formula C9H8ClKO4 and a molecular weight of 254.71 g/mol. Its IUPAC name is potassium;2-acetyloxybenzoic acid;chloride.

Molecular Properties

Compound Namepotassium;2-acetyloxybenzoic acid;chloride
PubChem CID161210106
Molecular FormulaC9H8ClKO4
Molecular Weight254.71 g/mol
Exact Mass253.97
IUPAC Namepotassium;2-acetyloxybenzoic acid;chloride
SMILESCC(=O)Oc1ccccc1C(=O)O.[Cl-].[K+]
InChIInChI=1S/C9H8O4.ClH.K/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;;/h2-5H,1H3,(H,11,12);1H;/q;;+1/p-1
InChIKeyUWCVLCCZKINXOR-UHFFFAOYSA-M
XLogP-4.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 5-4.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxybenzoic acid;ethene
CID 67877309
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
CID 67770189
CID 67770189
CID 67784645
CID 67784645
(2-carbamoylphenyl) acetate;2-hydroxybenzoic acid
CID 6453966
2-acetyloxybenzoic acid;1-phenylbutan-2-one
CID 174706328
3-acetyloxy-2-methylbenzoic acid
CID 3798557
3-acetyloxy-2-methylbenzoic acid;hydrochloride
CID 172770028
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092

Frequently Asked Questions

What is the IUPAC name of potassium;2-acetyloxybenzoic acid;chloride?
The IUPAC name of potassium;2-acetyloxybenzoic acid;chloride (CID 161210106) is potassium;2-acetyloxybenzoic acid;chloride.
What is the SMILES notation for potassium;2-acetyloxybenzoic acid;chloride?
The canonical SMILES for potassium;2-acetyloxybenzoic acid;chloride is CC(=O)Oc1ccccc1C(=O)O.[Cl-].[K+].
What is the InChIKey of potassium;2-acetyloxybenzoic acid;chloride?
The InChIKey is UWCVLCCZKINXOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O4.ClH.K/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;;/h2-5H,1H3,(H,11,12);1H;/q;;+1/p-1.
What are the key properties of potassium;2-acetyloxybenzoic acid;chloride?
potassium;2-acetyloxybenzoic acid;chloride has a molecular weight of 254.71 g/mol, XLogP of -4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-acetyloxybenzoic acid;chloride is sourced from PubChem (CID 161210106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).