sodium 2-(2,2,2-trifluoroethoxy)benzoate

C9H6F3NaO3 — CID 23667245

IUPACsodium 2-(2,2,2-trifluoroethoxy)benzoate
SMILESO=C([O-])c1ccccc1OCC(F)(F)F.[Na+]
InChIInChI=1S/C9H7F3O3.Na/c10-9(11,12)5-15-7-4-2-1-3-6(7)8(13)14;/h1-4H,5H2,(H,13,14);/q;+1/p-1
InChIKeyKCTSIZZMZQTUJC-UHFFFAOYSA-M
MW242.13 g/mol
LogP-2.00
Rot. Bonds3

About sodium 2-(2,2,2-trifluoroethoxy)benzoate

sodium 2-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 23667245) has the molecular formula C9H6F3NaO3 and a molecular weight of 242.13 g/mol. Its IUPAC name is sodium 2-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namesodium 2-(2,2,2-trifluoroethoxy)benzoate
PubChem CID23667245
Molecular FormulaC9H6F3NaO3
Molecular Weight242.13 g/mol
Exact Mass242.02
IUPAC Namesodium 2-(2,2,2-trifluoroethoxy)benzoate
SMILESO=C([O-])c1ccccc1OCC(F)(F)F.[Na+]
InChIInChI=1S/C9H7F3O3.Na/c10-9(11,12)5-15-7-4-2-1-3-6(7)8(13)14;/h1-4H,5H2,(H,13,14);/q;+1/p-1
InChIKeyKCTSIZZMZQTUJC-UHFFFAOYSA-M
XLogP-2.00
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.13
LogP ≤ 5-2.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 160645363
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
2-(2,2,3,3-tetrafluoro-4-methoxybutoxy)benzoate
CID 168826376
2-(trifluoromethoxy)benzoate
CID 6933714
sodium 2-iodooxybenzoate
CID 23692012
2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
CID 21493157
zinc bis(2-butoxybenzoate)
CID 67242742
trifluoro-[2-(2,2,2-trifluoroethoxy)phenyl]boranuide
CID 55233972
mercury;2-phenylsulfanyloxybenzoate
CID 3029288
sodium 2-(2-acetylphenoxy)acetate
CID 23600043
magnesium bis(2-decoxybenzoate)
CID 70413847
N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 177397515

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of sodium 2-(2,2,2-trifluoroethoxy)benzoate (CID 23667245) is sodium 2-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for sodium 2-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for sodium 2-(2,2,2-trifluoroethoxy)benzoate is O=C([O-])c1ccccc1OCC(F)(F)F.[Na+].
What is the InChIKey of sodium 2-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is KCTSIZZMZQTUJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7F3O3.Na/c10-9(11,12)5-15-7-4-2-1-3-6(7)8(13)14;/h1-4H,5H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(2,2,2-trifluoroethoxy)benzoate?
sodium 2-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 242.13 g/mol, XLogP of -2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 23667245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).