sodium 3-fluoro-4-hydroxybenzenesulfinate

C6H4FNaO3S — CID 165453734

IUPACsodium 3-fluoro-4-hydroxybenzenesulfinate
SMILESO=S([O-])c1ccc(O)c(F)c1.[Na+]
InChIInChI=1S/C6H5FO3S.Na/c7-5-3-4(11(9)10)1-2-6(5)8;/h1-3,8H,(H,9,10);/q;+1/p-1
InChIKeyDYWKNKWDQWFSNU-UHFFFAOYSA-M
MW198.15 g/mol
LogP-2.23
Rot. Bonds1

About sodium 3-fluoro-4-hydroxybenzenesulfinate

sodium 3-fluoro-4-hydroxybenzenesulfinate (PubChem CID 165453734) has the molecular formula C6H4FNaO3S and a molecular weight of 198.15 g/mol. Its IUPAC name is sodium 3-fluoro-4-hydroxybenzenesulfinate.

Molecular Properties

Compound Namesodium 3-fluoro-4-hydroxybenzenesulfinate
PubChem CID165453734
Molecular FormulaC6H4FNaO3S
Molecular Weight198.15 g/mol
Exact Mass197.98
IUPAC Namesodium 3-fluoro-4-hydroxybenzenesulfinate
SMILESO=S([O-])c1ccc(O)c(F)c1.[Na+]
InChIInChI=1S/C6H5FO3S.Na/c7-5-3-4(11(9)10)1-2-6(5)8;/h1-3,8H,(H,9,10);/q;+1/p-1
InChIKeyDYWKNKWDQWFSNU-UHFFFAOYSA-M
XLogP-2.23
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 5-2.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-fluoro-4-hydroxybenzenesulfinate?
The IUPAC name of sodium 3-fluoro-4-hydroxybenzenesulfinate (CID 165453734) is sodium 3-fluoro-4-hydroxybenzenesulfinate.
What is the SMILES notation for sodium 3-fluoro-4-hydroxybenzenesulfinate?
The canonical SMILES for sodium 3-fluoro-4-hydroxybenzenesulfinate is O=S([O-])c1ccc(O)c(F)c1.[Na+].
What is the InChIKey of sodium 3-fluoro-4-hydroxybenzenesulfinate?
The InChIKey is DYWKNKWDQWFSNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5FO3S.Na/c7-5-3-4(11(9)10)1-2-6(5)8;/h1-3,8H,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-fluoro-4-hydroxybenzenesulfinate?
sodium 3-fluoro-4-hydroxybenzenesulfinate has a molecular weight of 198.15 g/mol, XLogP of -2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-fluoro-4-hydroxybenzenesulfinate is sourced from PubChem (CID 165453734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).