sodium;phenyl acetate;sulfur dioxide

C8H8NaO4S+ — CID 172838332

IUPACsodium;phenyl acetate;sulfur dioxide
SMILESCC(=O)Oc1ccccc1.O=S=O.[Na+]
InChIInChI=1S/C8H8O2.Na.O2S/c1-7(9)10-8-5-3-2-4-6-8;;1-3-2/h2-6H,1H3;;/q;+1;
InChIKeyWLNWMWPDETYOQJ-UHFFFAOYSA-N
MW223.21 g/mol
LogP-2.05
Rot. Bonds1

About sodium;phenyl acetate;sulfur dioxide

sodium;phenyl acetate;sulfur dioxide (PubChem CID 172838332) has the molecular formula C8H8NaO4S+ and a molecular weight of 223.21 g/mol. Its IUPAC name is sodium;phenyl acetate;sulfur dioxide.

Molecular Properties

Compound Namesodium;phenyl acetate;sulfur dioxide
PubChem CID172838332
Molecular FormulaC8H8NaO4S+
Molecular Weight223.21 g/mol
Exact Mass223.00
IUPAC Namesodium;phenyl acetate;sulfur dioxide
SMILESCC(=O)Oc1ccccc1.O=S=O.[Na+]
InChIInChI=1S/C8H8O2.Na.O2S/c1-7(9)10-8-5-3-2-4-6-8;;1-3-2/h2-6H,1H3;;/q;+1;
InChIKeyWLNWMWPDETYOQJ-UHFFFAOYSA-N
XLogP-2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of sodium;phenyl acetate;sulfur dioxide?
The IUPAC name of sodium;phenyl acetate;sulfur dioxide (CID 172838332) is sodium;phenyl acetate;sulfur dioxide.
What is the SMILES notation for sodium;phenyl acetate;sulfur dioxide?
The canonical SMILES for sodium;phenyl acetate;sulfur dioxide is CC(=O)Oc1ccccc1.O=S=O.[Na+].
What is the InChIKey of sodium;phenyl acetate;sulfur dioxide?
The InChIKey is WLNWMWPDETYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.Na.O2S/c1-7(9)10-8-5-3-2-4-6-8;;1-3-2/h2-6H,1H3;;/q;+1;.
What are the key properties of sodium;phenyl acetate;sulfur dioxide?
sodium;phenyl acetate;sulfur dioxide has a molecular weight of 223.21 g/mol, XLogP of -2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;phenyl acetate;sulfur dioxide is sourced from PubChem (CID 172838332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).