sodium;hydrogen sulfite;2-phenylacetaldehyde

C8H9NaO4S — CID 158174517

IUPACsodium;hydrogen sulfite;2-phenylacetaldehyde
SMILESO=CCc1ccccc1.O=S([O-])O.[Na+]
InChIInChI=1S/C8H8O.Na.H2O3S/c9-7-6-8-4-2-1-3-5-8;;1-4(2)3/h1-5,7H,6H2;;(H2,1,2,3)/q;+1;/p-1
InChIKeyFXVQFQYXPRYBML-UHFFFAOYSA-M
MW224.21 g/mol
LogP-2.23
Rot. Bonds2

About sodium;hydrogen sulfite;2-phenylacetaldehyde

sodium;hydrogen sulfite;2-phenylacetaldehyde (PubChem CID 158174517) has the molecular formula C8H9NaO4S and a molecular weight of 224.21 g/mol. Its IUPAC name is sodium;hydrogen sulfite;2-phenylacetaldehyde.

Molecular Properties

Compound Namesodium;hydrogen sulfite;2-phenylacetaldehyde
PubChem CID158174517
Molecular FormulaC8H9NaO4S
Molecular Weight224.21 g/mol
Exact Mass224.01
IUPAC Namesodium;hydrogen sulfite;2-phenylacetaldehyde
SMILESO=CCc1ccccc1.O=S([O-])O.[Na+]
InChIInChI=1S/C8H8O.Na.H2O3S/c9-7-6-8-4-2-1-3-5-8;;1-4(2)3/h1-5,7H,6H2;;(H2,1,2,3)/q;+1;/p-1
InChIKeyFXVQFQYXPRYBML-UHFFFAOYSA-M
XLogP-2.23
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-2.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydrogen sulfite;3-phenylpropanal
CID 175194079
lithium;hydride;2-phenylacetaldehyde
CID 173089556
2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde
CID 21117113
N,N-dimethylmethanamine;2-phenylacetaldehyde
CID 87974312
N-methylmethanamine;2-phenylacetaldehyde
CID 175168726
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
butanal;2-phenylacetaldehyde
CID 161135702
hydrogen sulfite;phenol
CID 53433159
sodium;hydride;phenylmethanesulfinate
CID 174980336
prop-2-enylbenzene;sulfur trioxide
CID 175109242
2-phenylacetaldehyde;pyrrolidine
CID 23356706
hydrogen sulfite;phenylsilane
CID 175038327

Frequently Asked Questions

What is the IUPAC name of sodium;hydrogen sulfite;2-phenylacetaldehyde?
The IUPAC name of sodium;hydrogen sulfite;2-phenylacetaldehyde (CID 158174517) is sodium;hydrogen sulfite;2-phenylacetaldehyde.
What is the SMILES notation for sodium;hydrogen sulfite;2-phenylacetaldehyde?
The canonical SMILES for sodium;hydrogen sulfite;2-phenylacetaldehyde is O=CCc1ccccc1.O=S([O-])O.[Na+].
What is the InChIKey of sodium;hydrogen sulfite;2-phenylacetaldehyde?
The InChIKey is FXVQFQYXPRYBML-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O.Na.H2O3S/c9-7-6-8-4-2-1-3-5-8;;1-4(2)3/h1-5,7H,6H2;;(H2,1,2,3)/q;+1;/p-1.
What are the key properties of sodium;hydrogen sulfite;2-phenylacetaldehyde?
sodium;hydrogen sulfite;2-phenylacetaldehyde has a molecular weight of 224.21 g/mol, XLogP of -2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydrogen sulfite;2-phenylacetaldehyde is sourced from PubChem (CID 158174517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).