sodium;4-fluorobenzaldehyde;methanesulfinate

C8H8FNaO3S — CID 160964159

IUPACsodium;4-fluorobenzaldehyde;methanesulfinate
SMILESCS(=O)[O-].O=Cc1ccc(F)cc1.[Na+]
InChIInChI=1S/C7H5FO.CH4O2S.Na/c8-7-3-1-6(5-9)2-4-7;1-4(2)3;/h1-5H;1H3,(H,2,3);/q;;+1/p-1
InChIKeySXJWPNXWEBUNOZ-UHFFFAOYSA-M
MW226.20 g/mol
LogP-1.86
Rot. Bonds1

About sodium;4-fluorobenzaldehyde;methanesulfinate

sodium;4-fluorobenzaldehyde;methanesulfinate (PubChem CID 160964159) has the molecular formula C8H8FNaO3S and a molecular weight of 226.20 g/mol. Its IUPAC name is sodium;4-fluorobenzaldehyde;methanesulfinate.

Molecular Properties

Compound Namesodium;4-fluorobenzaldehyde;methanesulfinate
PubChem CID160964159
Molecular FormulaC8H8FNaO3S
Molecular Weight226.20 g/mol
Exact Mass226.01
IUPAC Namesodium;4-fluorobenzaldehyde;methanesulfinate
SMILESCS(=O)[O-].O=Cc1ccc(F)cc1.[Na+]
InChIInChI=1S/C7H5FO.CH4O2S.Na/c8-7-3-1-6(5-9)2-4-7;1-4(2)3;/h1-5H;1H3,(H,2,3);/q;;+1/p-1
InChIKeySXJWPNXWEBUNOZ-UHFFFAOYSA-M
XLogP-1.86
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 5-1.86
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of sodium;4-fluorobenzaldehyde;methanesulfinate?
The IUPAC name of sodium;4-fluorobenzaldehyde;methanesulfinate (CID 160964159) is sodium;4-fluorobenzaldehyde;methanesulfinate.
What is the SMILES notation for sodium;4-fluorobenzaldehyde;methanesulfinate?
The canonical SMILES for sodium;4-fluorobenzaldehyde;methanesulfinate is CS(=O)[O-].O=Cc1ccc(F)cc1.[Na+].
What is the InChIKey of sodium;4-fluorobenzaldehyde;methanesulfinate?
The InChIKey is SXJWPNXWEBUNOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5FO.CH4O2S.Na/c8-7-3-1-6(5-9)2-4-7;1-4(2)3;/h1-5H;1H3,(H,2,3);/q;;+1/p-1.
What are the key properties of sodium;4-fluorobenzaldehyde;methanesulfinate?
sodium;4-fluorobenzaldehyde;methanesulfinate has a molecular weight of 226.20 g/mol, XLogP of -1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-fluorobenzaldehyde;methanesulfinate is sourced from PubChem (CID 160964159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).