sodium 2-carboxy-4-chlorobenzoate

C8H4ClNaO4 — CID 23687624

IUPACsodium 2-carboxy-4-chlorobenzoate
SMILESO=C([O-])c1ccc(Cl)cc1C(=O)O.[Na+]
InChIInChI=1S/C8H5ClO4.Na/c9-4-1-2-5(7(10)11)6(3-4)8(12)13;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyMWZMHSGEQHVWED-UHFFFAOYSA-M
MW222.56 g/mol
LogP-2.59
Rot. Bonds2

About sodium 2-carboxy-4-chlorobenzoate

sodium 2-carboxy-4-chlorobenzoate (PubChem CID 23687624) has the molecular formula C8H4ClNaO4 and a molecular weight of 222.56 g/mol. Its IUPAC name is sodium 2-carboxy-4-chlorobenzoate.

Molecular Properties

Compound Namesodium 2-carboxy-4-chlorobenzoate
PubChem CID23687624
Molecular FormulaC8H4ClNaO4
Molecular Weight222.56 g/mol
Exact Mass221.97
IUPAC Namesodium 2-carboxy-4-chlorobenzoate
SMILESO=C([O-])c1ccc(Cl)cc1C(=O)O.[Na+]
InChIInChI=1S/C8H5ClO4.Na/c9-4-1-2-5(7(10)11)6(3-4)8(12)13;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyMWZMHSGEQHVWED-UHFFFAOYSA-M
XLogP-2.59
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.56
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-4-chlorobenzoate?
The IUPAC name of sodium 2-carboxy-4-chlorobenzoate (CID 23687624) is sodium 2-carboxy-4-chlorobenzoate.
What is the SMILES notation for sodium 2-carboxy-4-chlorobenzoate?
The canonical SMILES for sodium 2-carboxy-4-chlorobenzoate is O=C([O-])c1ccc(Cl)cc1C(=O)O.[Na+].
What is the InChIKey of sodium 2-carboxy-4-chlorobenzoate?
The InChIKey is MWZMHSGEQHVWED-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5ClO4.Na/c9-4-1-2-5(7(10)11)6(3-4)8(12)13;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-4-chlorobenzoate?
sodium 2-carboxy-4-chlorobenzoate has a molecular weight of 222.56 g/mol, XLogP of -2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-4-chlorobenzoate is sourced from PubChem (CID 23687624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).