sodium 3,6-dichloro-2-methoxybenzoate

C8H5Cl2NaO3 — CID 23680611

IUPACsodium 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)[O-].[Na+]
InChIInChI=1S/C8H6Cl2O3.Na/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-3H,1H3,(H,11,12);/q;+1/p-1
InChIKeyHLZCHRAMVPCKDU-UHFFFAOYSA-M
MW243.02 g/mol
LogP-1.63
Rot. Bonds2

About sodium 3,6-dichloro-2-methoxybenzoate

sodium 3,6-dichloro-2-methoxybenzoate (PubChem CID 23680611) has the molecular formula C8H5Cl2NaO3 and a molecular weight of 243.02 g/mol. Its IUPAC name is sodium 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Namesodium 3,6-dichloro-2-methoxybenzoate
PubChem CID23680611
Molecular FormulaC8H5Cl2NaO3
Molecular Weight243.02 g/mol
Exact Mass241.95
IUPAC Namesodium 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)[O-].[Na+]
InChIInChI=1S/C8H6Cl2O3.Na/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-3H,1H3,(H,11,12);/q;+1/p-1
InChIKeyHLZCHRAMVPCKDU-UHFFFAOYSA-M
XLogP-1.63
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.02
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium 3,6-dichloro-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of sodium 3,6-dichloro-2-methoxybenzoate (CID 23680611) is sodium 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for sodium 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for sodium 3,6-dichloro-2-methoxybenzoate is COc1c(Cl)ccc(Cl)c1C(=O)[O-].[Na+].
What is the InChIKey of sodium 3,6-dichloro-2-methoxybenzoate?
The InChIKey is HLZCHRAMVPCKDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6Cl2O3.Na/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-3H,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3,6-dichloro-2-methoxybenzoate?
sodium 3,6-dichloro-2-methoxybenzoate has a molecular weight of 243.02 g/mol, XLogP of -1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 23680611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).