sodium;2,3,4,5,6-pentafluorobenzoate;hydrate

C7H2F5NaO3 — CID 155734252

IUPACsodium;2,3,4,5,6-pentafluorobenzoate;hydrate
SMILESO.O=C([O-])c1c(F)c(F)c(F)c(F)c1F.[Na+]
InChIInChI=1S/C7HF5O2.Na.H2O/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;;/h(H,13,14);;1H2/q;+1;/p-1
InChIKeyNGKIPAQAYVZRSH-UHFFFAOYSA-M
MW252.07 g/mol
LogP-3.08
Rot. Bonds1

About sodium;2,3,4,5,6-pentafluorobenzoate;hydrate

sodium;2,3,4,5,6-pentafluorobenzoate;hydrate (PubChem CID 155734252) has the molecular formula C7H2F5NaO3 and a molecular weight of 252.07 g/mol. Its IUPAC name is sodium;2,3,4,5,6-pentafluorobenzoate;hydrate.

Molecular Properties

Compound Namesodium;2,3,4,5,6-pentafluorobenzoate;hydrate
PubChem CID155734252
Molecular FormulaC7H2F5NaO3
Molecular Weight252.07 g/mol
Exact Mass251.98
IUPAC Namesodium;2,3,4,5,6-pentafluorobenzoate;hydrate
SMILESO.O=C([O-])c1c(F)c(F)c(F)c(F)c1F.[Na+]
InChIInChI=1S/C7HF5O2.Na.H2O/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;;/h(H,13,14);;1H2/q;+1;/p-1
InChIKeyNGKIPAQAYVZRSH-UHFFFAOYSA-M
XLogP-3.08
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 5-3.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2,3,4,5,6-pentafluorobenzoate;hydrate?
The IUPAC name of sodium;2,3,4,5,6-pentafluorobenzoate;hydrate (CID 155734252) is sodium;2,3,4,5,6-pentafluorobenzoate;hydrate.
What is the SMILES notation for sodium;2,3,4,5,6-pentafluorobenzoate;hydrate?
The canonical SMILES for sodium;2,3,4,5,6-pentafluorobenzoate;hydrate is O.O=C([O-])c1c(F)c(F)c(F)c(F)c1F.[Na+].
What is the InChIKey of sodium;2,3,4,5,6-pentafluorobenzoate;hydrate?
The InChIKey is NGKIPAQAYVZRSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7HF5O2.Na.H2O/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;;/h(H,13,14);;1H2/q;+1;/p-1.
What are the key properties of sodium;2,3,4,5,6-pentafluorobenzoate;hydrate?
sodium;2,3,4,5,6-pentafluorobenzoate;hydrate has a molecular weight of 252.07 g/mol, XLogP of -3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3,4,5,6-pentafluorobenzoate;hydrate is sourced from PubChem (CID 155734252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).