sodium;phenoxide;trihydrate

C6H11NaO4 — CID 23681143

IUPACsodium;phenoxide;trihydrate
SMILESO.O.O.[Na+].[O-]c1ccccc1
InChIInChI=1S/C6H6O.Na.3H2O/c7-6-4-2-1-3-5-6;;;;/h1-5,7H;;3*1H2/q;+1;;;/p-1
InChIKeyQAJGUMORHHJFNJ-UHFFFAOYSA-M
MW170.14 g/mol
LogP-4.71
Rot. Bonds

About sodium;phenoxide;trihydrate

sodium;phenoxide;trihydrate (PubChem CID 23681143) has the molecular formula C6H11NaO4 and a molecular weight of 170.14 g/mol. Its IUPAC name is sodium;phenoxide;trihydrate.

Molecular Properties

Compound Namesodium;phenoxide;trihydrate
PubChem CID23681143
Molecular FormulaC6H11NaO4
Molecular Weight170.14 g/mol
Exact Mass170.06
IUPAC Namesodium;phenoxide;trihydrate
SMILESO.O.O.[Na+].[O-]c1ccccc1
InChIInChI=1S/C6H6O.Na.3H2O/c7-6-4-2-1-3-5-6;;;;/h1-5,7H;;3*1H2/q;+1;;;/p-1
InChIKeyQAJGUMORHHJFNJ-UHFFFAOYSA-M
XLogP-4.71
TPSA117.56 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 5-4.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium;phenoxide;trihydrate?
The IUPAC name of sodium;phenoxide;trihydrate (CID 23681143) is sodium;phenoxide;trihydrate.
What is the SMILES notation for sodium;phenoxide;trihydrate?
The canonical SMILES for sodium;phenoxide;trihydrate is O.O.O.[Na+].[O-]c1ccccc1.
What is the InChIKey of sodium;phenoxide;trihydrate?
The InChIKey is QAJGUMORHHJFNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O.Na.3H2O/c7-6-4-2-1-3-5-6;;;;/h1-5,7H;;3*1H2/q;+1;;;/p-1.
What are the key properties of sodium;phenoxide;trihydrate?
sodium;phenoxide;trihydrate has a molecular weight of 170.14 g/mol, XLogP of -4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;phenoxide;trihydrate is sourced from PubChem (CID 23681143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).