sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid

C17H14Cl3NaO6 — CID 23673659

IUPACsodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.Cc1cc(Cl)ccc1OCC(=O)[O-].[Na+]
InChIInChI=1S/C9H9ClO3.C8H6Cl2O3.Na/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-4H,5H2,1H3,(H,11,12);2-3H,1H3,(H,11,12);/q;;+1/p-1
InChIKeyACXGJHCPFCFILV-UHFFFAOYSA-M
MW443.64 g/mol
LogP0.48
Rot. Bonds5

About sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid

sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid (PubChem CID 23673659) has the molecular formula C17H14Cl3NaO6 and a molecular weight of 443.64 g/mol. Its IUPAC name is sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid.

Molecular Properties

Compound Namesodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid
PubChem CID23673659
Molecular FormulaC17H14Cl3NaO6
Molecular Weight443.64 g/mol
Exact Mass441.98
IUPAC Namesodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.Cc1cc(Cl)ccc1OCC(=O)[O-].[Na+]
InChIInChI=1S/C9H9ClO3.C8H6Cl2O3.Na/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-4H,5H2,1H3,(H,11,12);2-3H,1H3,(H,11,12);/q;;+1/p-1
InChIKeyACXGJHCPFCFILV-UHFFFAOYSA-M
XLogP0.48
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid?
The IUPAC name of sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid (CID 23673659) is sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid.
What is the SMILES notation for sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid?
The canonical SMILES for sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid is COc1c(Cl)ccc(Cl)c1C(=O)O.Cc1cc(Cl)ccc1OCC(=O)[O-].[Na+].
What is the InChIKey of sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid?
The InChIKey is ACXGJHCPFCFILV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO3.C8H6Cl2O3.Na/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-4H,5H2,1H3,(H,11,12);2-3H,1H3,(H,11,12);/q;;+1/p-1.
What are the key properties of sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid?
sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid has a molecular weight of 443.64 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(4-chloro-2-methylphenoxy)acetate;3,6-dichloro-2-methoxybenzoic acid is sourced from PubChem (CID 23673659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).