sodium 4-fluoro-2-nitrobenzenesulfinate

C6H3FNNaO4S — CID 114287111

IUPACsodium 4-fluoro-2-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)[O-].[Na+]
InChIInChI=1S/C6H4FNO4S.Na/c7-4-1-2-6(13(11)12)5(3-4)8(9)10;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyDLQHUCWVYPJGOA-UHFFFAOYSA-M
MW227.15 g/mol
LogP-2.02
Rot. Bonds2

About sodium 4-fluoro-2-nitrobenzenesulfinate

sodium 4-fluoro-2-nitrobenzenesulfinate (PubChem CID 114287111) has the molecular formula C6H3FNNaO4S and a molecular weight of 227.15 g/mol. Its IUPAC name is sodium 4-fluoro-2-nitrobenzenesulfinate.

Molecular Properties

Compound Namesodium 4-fluoro-2-nitrobenzenesulfinate
PubChem CID114287111
Molecular FormulaC6H3FNNaO4S
Molecular Weight227.15 g/mol
Exact Mass226.97
IUPAC Namesodium 4-fluoro-2-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)[O-].[Na+]
InChIInChI=1S/C6H4FNO4S.Na/c7-4-1-2-6(13(11)12)5(3-4)8(9)10;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyDLQHUCWVYPJGOA-UHFFFAOYSA-M
XLogP-2.02
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium 2,5-difluorobenzenesulfinate
CID 50998756
2-amino-4-fluorobenzenesulfinate
CID 174459431
sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate
CID 165455247
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
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1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390
4-fluoro-2-nitrobenzenediazonium
CID 10352853
disodium;4-nitro-3-sulfinatobenzoate
CID 165454957
2-(4-fluoro-2-nitrophenyl)-1,1-dimethylhydrazine
CID 114449270
4-fluoro-1-(3-fluorophenyl)-2-nitrobenzene
CID 46312617
4-fluoro-1-(4-methylphenyl)-2-nitrobenzene
CID 67753587
1-(4-fluoro-2-nitrophenyl)azetidin-3-amine
CID 65249693
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435

Frequently Asked Questions

What is the IUPAC name of sodium 4-fluoro-2-nitrobenzenesulfinate?
The IUPAC name of sodium 4-fluoro-2-nitrobenzenesulfinate (CID 114287111) is sodium 4-fluoro-2-nitrobenzenesulfinate.
What is the SMILES notation for sodium 4-fluoro-2-nitrobenzenesulfinate?
The canonical SMILES for sodium 4-fluoro-2-nitrobenzenesulfinate is O=[N+]([O-])c1cc(F)ccc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 4-fluoro-2-nitrobenzenesulfinate?
The InChIKey is DLQHUCWVYPJGOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4FNO4S.Na/c7-4-1-2-6(13(11)12)5(3-4)8(9)10;/h1-3H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-fluoro-2-nitrobenzenesulfinate?
sodium 4-fluoro-2-nitrobenzenesulfinate has a molecular weight of 227.15 g/mol, XLogP of -2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-fluoro-2-nitrobenzenesulfinate is sourced from PubChem (CID 114287111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).