sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate

C14H7ClF3NaO3 — CID 23672269

IUPACsodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESO=C([O-])c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1.[Na+]
InChIInChI=1S/C14H8ClF3O3.Na/c15-11-7-9(14(16,17)18)4-5-12(11)21-10-3-1-2-8(6-10)13(19)20;/h1-7H,(H,19,20);/q;+1/p-1
InChIKeyFSRQRGRZULFUFP-UHFFFAOYSA-M
MW338.64 g/mol
LogP0.52
Rot. Bonds3

About sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate

sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 23672269) has the molecular formula C14H7ClF3NaO3 and a molecular weight of 338.64 g/mol. Its IUPAC name is sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Namesodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID23672269
Molecular FormulaC14H7ClF3NaO3
Molecular Weight338.64 g/mol
Exact Mass337.99
IUPAC Namesodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESO=C([O-])c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1.[Na+]
InChIInChI=1S/C14H8ClF3O3.Na/c15-11-7-9(14(16,17)18)4-5-12(11)21-10-3-1-2-8(6-10)13(19)20;/h1-7H,(H,19,20);/q;+1/p-1
InChIKeyFSRQRGRZULFUFP-UHFFFAOYSA-M
XLogP0.52
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.64
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (CID 23672269) is sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate is O=C([O-])c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1.[Na+].
What is the InChIKey of sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is FSRQRGRZULFUFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8ClF3O3.Na/c15-11-7-9(14(16,17)18)4-5-12(11)21-10-3-1-2-8(6-10)13(19)20;/h1-7H,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 338.64 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 23672269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).