sodium 2,5-difluorobenzenesulfinate

C6H3F2NaO2S — CID 50998756

IUPACsodium 2,5-difluorobenzenesulfinate
SMILESO=S([O-])c1cc(F)ccc1F.[Na+]
InChIInChI=1S/C6H4F2O2S.Na/c7-4-1-2-5(8)6(3-4)11(9)10;/h1-3H,(H,9,10);/q;+1/p-1
InChIKeyIUKGQAOHCGLZND-UHFFFAOYSA-M
MW200.14 g/mol
LogP-1.79
Rot. Bonds1

About sodium 2,5-difluorobenzenesulfinate

sodium 2,5-difluorobenzenesulfinate (PubChem CID 50998756) has the molecular formula C6H3F2NaO2S and a molecular weight of 200.14 g/mol. Its IUPAC name is sodium 2,5-difluorobenzenesulfinate.

Molecular Properties

Compound Namesodium 2,5-difluorobenzenesulfinate
PubChem CID50998756
Molecular FormulaC6H3F2NaO2S
Molecular Weight200.14 g/mol
Exact Mass199.97
IUPAC Namesodium 2,5-difluorobenzenesulfinate
SMILESO=S([O-])c1cc(F)ccc1F.[Na+]
InChIInChI=1S/C6H4F2O2S.Na/c7-4-1-2-5(8)6(3-4)11(9)10;/h1-3H,(H,9,10);/q;+1/p-1
InChIKeyIUKGQAOHCGLZND-UHFFFAOYSA-M
XLogP-1.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate
CID 91514972
2-amino-4-fluorobenzenesulfinate
CID 174459431
sodium 4-fluoro-2-nitrobenzenesulfinate
CID 114287111
2-(2,5-difluorophenyl)sulfinylacetaldehyde
CID 66223483
4-chloro-2-(4-fluorophenyl)benzenesulfinate
CID 174402834
sodium 3-chloro-2,4-difluorobenzenesulfinate
CID 139606133
6-fluoro-1H-indole-3-sulfinate
CID 146256181
5-(2,5-difluorophenyl)sulfinylpentan-1-amine
CID 81328148
[4-[(2,5-difluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 81328368
1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one
CID 79392957
2,5-dichlorobenzenesulfinate
CID 5236909
5-(2,5-difluorophenyl)sulfinylpentanoic acid
CID 61303969

Frequently Asked Questions

What is the IUPAC name of sodium 2,5-difluorobenzenesulfinate?
The IUPAC name of sodium 2,5-difluorobenzenesulfinate (CID 50998756) is sodium 2,5-difluorobenzenesulfinate.
What is the SMILES notation for sodium 2,5-difluorobenzenesulfinate?
The canonical SMILES for sodium 2,5-difluorobenzenesulfinate is O=S([O-])c1cc(F)ccc1F.[Na+].
What is the InChIKey of sodium 2,5-difluorobenzenesulfinate?
The InChIKey is IUKGQAOHCGLZND-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4F2O2S.Na/c7-4-1-2-5(8)6(3-4)11(9)10;/h1-3H,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2,5-difluorobenzenesulfinate?
sodium 2,5-difluorobenzenesulfinate has a molecular weight of 200.14 g/mol, XLogP of -1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,5-difluorobenzenesulfinate is sourced from PubChem (CID 50998756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).