sodium 2-(2,3,6-trichlorophenyl)acetate

C8H4Cl3NaO2 — CID 23691996

IUPACsodium 2-(2,3,6-trichlorophenyl)acetate
SMILESO=C([O-])Cc1c(Cl)ccc(Cl)c1Cl.[Na+]
InChIInChI=1S/C8H5Cl3O2.Na/c9-5-1-2-6(10)8(11)4(5)3-7(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1
InChIKeyYPWJVPXHSDMPQB-UHFFFAOYSA-M
MW261.47 g/mol
LogP-1.06
Rot. Bonds2

About sodium 2-(2,3,6-trichlorophenyl)acetate

sodium 2-(2,3,6-trichlorophenyl)acetate (PubChem CID 23691996) has the molecular formula C8H4Cl3NaO2 and a molecular weight of 261.47 g/mol. Its IUPAC name is sodium 2-(2,3,6-trichlorophenyl)acetate.

Molecular Properties

Compound Namesodium 2-(2,3,6-trichlorophenyl)acetate
PubChem CID23691996
Molecular FormulaC8H4Cl3NaO2
Molecular Weight261.47 g/mol
Exact Mass259.92
IUPAC Namesodium 2-(2,3,6-trichlorophenyl)acetate
SMILESO=C([O-])Cc1c(Cl)ccc(Cl)c1Cl.[Na+]
InChIInChI=1S/C8H5Cl3O2.Na/c9-5-1-2-6(10)8(11)4(5)3-7(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1
InChIKeyYPWJVPXHSDMPQB-UHFFFAOYSA-M
XLogP-1.06
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.47
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,3,6-trichlorophenyl)acetate?
The IUPAC name of sodium 2-(2,3,6-trichlorophenyl)acetate (CID 23691996) is sodium 2-(2,3,6-trichlorophenyl)acetate.
What is the SMILES notation for sodium 2-(2,3,6-trichlorophenyl)acetate?
The canonical SMILES for sodium 2-(2,3,6-trichlorophenyl)acetate is O=C([O-])Cc1c(Cl)ccc(Cl)c1Cl.[Na+].
What is the InChIKey of sodium 2-(2,3,6-trichlorophenyl)acetate?
The InChIKey is YPWJVPXHSDMPQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5Cl3O2.Na/c9-5-1-2-6(10)8(11)4(5)3-7(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(2,3,6-trichlorophenyl)acetate?
sodium 2-(2,3,6-trichlorophenyl)acetate has a molecular weight of 261.47 g/mol, XLogP of -1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,3,6-trichlorophenyl)acetate is sourced from PubChem (CID 23691996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).