sodium 4-ethenylbenzoate

C9H7NaO2 — CID 23678995

IUPACsodium 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H8O2.Na/c1-2-7-3-5-8(6-4-7)9(10)11;/h2-6H,1H2,(H,10,11);/q;+1/p-1
InChIKeyZPAICLPTNKAJHB-UHFFFAOYSA-M
MW170.14 g/mol
LogP-2.30
Rot. Bonds2

About sodium 4-ethenylbenzoate

sodium 4-ethenylbenzoate (PubChem CID 23678995) has the molecular formula C9H7NaO2 and a molecular weight of 170.14 g/mol. Its IUPAC name is sodium 4-ethenylbenzoate.

Molecular Properties

Compound Namesodium 4-ethenylbenzoate
PubChem CID23678995
Molecular FormulaC9H7NaO2
Molecular Weight170.14 g/mol
Exact Mass170.03
IUPAC Namesodium 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H8O2.Na/c1-2-7-3-5-8(6-4-7)9(10)11;/h2-6H,1H2,(H,10,11);/q;+1/p-1
InChIKeyZPAICLPTNKAJHB-UHFFFAOYSA-M
XLogP-2.30
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 5-2.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 4-ethenylbenzoate?
The IUPAC name of sodium 4-ethenylbenzoate (CID 23678995) is sodium 4-ethenylbenzoate.
What is the SMILES notation for sodium 4-ethenylbenzoate?
The canonical SMILES for sodium 4-ethenylbenzoate is C=Cc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-ethenylbenzoate?
The InChIKey is ZPAICLPTNKAJHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O2.Na/c1-2-7-3-5-8(6-4-7)9(10)11;/h2-6H,1H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 4-ethenylbenzoate?
sodium 4-ethenylbenzoate has a molecular weight of 170.14 g/mol, XLogP of -2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethenylbenzoate is sourced from PubChem (CID 23678995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).