sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate

C12H12ClNaO3 — CID 23676474

IUPACsodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate
SMILESO=C([O-])C1(CCCc2ccc(Cl)cc2)CO1.[Na+]
InChIInChI=1S/C12H13ClO3.Na/c13-10-5-3-9(4-6-10)2-1-7-12(8-16-12)11(14)15;/h3-6H,1-2,7-8H2,(H,14,15);/q;+1/p-1
InChIKeyKCZPOAZJIGRRPI-UHFFFAOYSA-M
MW262.67 g/mol
LogP-1.81
Rot. Bonds5

About sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate

sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate (PubChem CID 23676474) has the molecular formula C12H12ClNaO3 and a molecular weight of 262.67 g/mol. Its IUPAC name is sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate
PubChem CID23676474
Molecular FormulaC12H12ClNaO3
Molecular Weight262.67 g/mol
Exact Mass262.04
IUPAC Namesodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate
SMILESO=C([O-])C1(CCCc2ccc(Cl)cc2)CO1.[Na+]
InChIInChI=1S/C12H13ClO3.Na/c13-10-5-3-9(4-6-10)2-1-7-12(8-16-12)11(14)15;/h3-6H,1-2,7-8H2,(H,14,15);/q;+1/p-1
InChIKeyKCZPOAZJIGRRPI-UHFFFAOYSA-M
XLogP-1.81
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 5-1.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate?
The IUPAC name of sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate (CID 23676474) is sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate.
What is the SMILES notation for sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate?
The canonical SMILES for sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate is O=C([O-])C1(CCCc2ccc(Cl)cc2)CO1.[Na+].
What is the InChIKey of sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate?
The InChIKey is KCZPOAZJIGRRPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13ClO3.Na/c13-10-5-3-9(4-6-10)2-1-7-12(8-16-12)11(14)15;/h3-6H,1-2,7-8H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate?
sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate has a molecular weight of 262.67 g/mol, XLogP of -1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate is sourced from PubChem (CID 23676474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).