sodium 3,4,5-trichlorobenzoic acid

C7H3Cl3NaO2+ — CID 155920302

IUPACsodium 3,4,5-trichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C7H3Cl3O2.Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2H,(H,11,12);/q;+1
InChIKeyIMILDHXBLXENFJ-UHFFFAOYSA-N
MW248.45 g/mol
LogP0.35
Rot. Bonds1

About sodium 3,4,5-trichlorobenzoic acid

sodium 3,4,5-trichlorobenzoic acid (PubChem CID 155920302) has the molecular formula C7H3Cl3NaO2+ and a molecular weight of 248.45 g/mol. Its IUPAC name is sodium 3,4,5-trichlorobenzoic acid.

Molecular Properties

Compound Namesodium 3,4,5-trichlorobenzoic acid
PubChem CID155920302
Molecular FormulaC7H3Cl3NaO2+
Molecular Weight248.45 g/mol
Exact Mass246.91
IUPAC Namesodium 3,4,5-trichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C7H3Cl3O2.Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2H,(H,11,12);/q;+1
InChIKeyIMILDHXBLXENFJ-UHFFFAOYSA-N
XLogP0.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.45
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-5-fluorobenzoic acid
CID 50997844
3-amino-4,5-dichlorobenzoic acid;hydrochloride
CID 91812481
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
2-chlorobenzene-1,3,5-tricarboxylic acid
CID 70547954
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160
3,4-dichloro-5-(1,2,4-triazol-4-yl)benzoic acid
CID 56737253
3,4-dibromo-5-chlorobenzoic acid
CID 81429193
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410

Frequently Asked Questions

What is the IUPAC name of sodium 3,4,5-trichlorobenzoic acid?
The IUPAC name of sodium 3,4,5-trichlorobenzoic acid (CID 155920302) is sodium 3,4,5-trichlorobenzoic acid.
What is the SMILES notation for sodium 3,4,5-trichlorobenzoic acid?
The canonical SMILES for sodium 3,4,5-trichlorobenzoic acid is O=C(O)c1cc(Cl)c(Cl)c(Cl)c1.[Na+].
What is the InChIKey of sodium 3,4,5-trichlorobenzoic acid?
The InChIKey is IMILDHXBLXENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3O2.Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2H,(H,11,12);/q;+1.
What are the key properties of sodium 3,4,5-trichlorobenzoic acid?
sodium 3,4,5-trichlorobenzoic acid has a molecular weight of 248.45 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4,5-trichlorobenzoic acid is sourced from PubChem (CID 155920302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).