potassium 3-phenyloxirane-2-carboxylic acid

C9H8KO3+ — CID 54603648

IUPACpotassium 3-phenyloxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1ccccc1.[K+]
InChIInChI=1S/C9H8O3.K/c10-9(11)8-7(12-8)6-4-2-1-3-5-6;/h1-5,7-8H,(H,10,11);/q;+1
InChIKeyHTYWMXFOGYBKDU-UHFFFAOYSA-N
MW203.26 g/mol
LogP-1.78
Rot. Bonds2

About potassium 3-phenyloxirane-2-carboxylic acid

potassium 3-phenyloxirane-2-carboxylic acid (PubChem CID 54603648) has the molecular formula C9H8KO3+ and a molecular weight of 203.26 g/mol. Its IUPAC name is potassium 3-phenyloxirane-2-carboxylic acid.

Molecular Properties

Compound Namepotassium 3-phenyloxirane-2-carboxylic acid
PubChem CID54603648
Molecular FormulaC9H8KO3+
Molecular Weight203.26 g/mol
Exact Mass203.01
IUPAC Namepotassium 3-phenyloxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1ccccc1.[K+]
InChIInChI=1S/C9H8O3.K/c10-9(11)8-7(12-8)6-4-2-1-3-5-6;/h1-5,7-8H,(H,10,11);/q;+1
InChIKeyHTYWMXFOGYBKDU-UHFFFAOYSA-N
XLogP-1.78
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 3-phenyloxirane-2-carboxylic acid?
The IUPAC name of potassium 3-phenyloxirane-2-carboxylic acid (CID 54603648) is potassium 3-phenyloxirane-2-carboxylic acid.
What is the SMILES notation for potassium 3-phenyloxirane-2-carboxylic acid?
The canonical SMILES for potassium 3-phenyloxirane-2-carboxylic acid is O=C(O)C1OC1c1ccccc1.[K+].
What is the InChIKey of potassium 3-phenyloxirane-2-carboxylic acid?
The InChIKey is HTYWMXFOGYBKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.K/c10-9(11)8-7(12-8)6-4-2-1-3-5-6;/h1-5,7-8H,(H,10,11);/q;+1.
What are the key properties of potassium 3-phenyloxirane-2-carboxylic acid?
potassium 3-phenyloxirane-2-carboxylic acid has a molecular weight of 203.26 g/mol, XLogP of -1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-phenyloxirane-2-carboxylic acid is sourced from PubChem (CID 54603648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).