sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate

C7H5FNNaO4S — CID 165455247

IUPACsodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate
SMILESCc1cc(F)c(S(=O)[O-])cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C7H6FNO4S.Na/c1-4-2-5(8)7(14(12)13)3-6(4)9(10)11;/h2-3H,1H3,(H,12,13);/q;+1/p-1
InChIKeyPUVKFDYAESGSFG-UHFFFAOYSA-M
MW241.17 g/mol
LogP-1.72
Rot. Bonds2

About sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate

sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate (PubChem CID 165455247) has the molecular formula C7H5FNNaO4S and a molecular weight of 241.17 g/mol. Its IUPAC name is sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate.

Molecular Properties

Compound Namesodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate
PubChem CID165455247
Molecular FormulaC7H5FNNaO4S
Molecular Weight241.17 g/mol
Exact Mass240.98
IUPAC Namesodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate
SMILESCc1cc(F)c(S(=O)[O-])cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C7H6FNO4S.Na/c1-4-2-5(8)7(14(12)13)3-6(4)9(10)11;/h2-3H,1H3,(H,12,13);/q;+1/p-1
InChIKeyPUVKFDYAESGSFG-UHFFFAOYSA-M
XLogP-1.72
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 5-1.72
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

N-tert-butyl-2-fluoro-4-methyl-5-nitrobenzenesulfinamide;ethane
CID 178151994
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352
sodium 5-chloro-2-methyl-4-nitrobenzenesulfinate
CID 165450357
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
4-fluoro-2,5-dimethylbenzenesulfinate
CID 166959828
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid
CID 165489026
sodium 3,4-dimethyl-5-nitrobenzenesulfinate
CID 114287125
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene
CID 67175932

Frequently Asked Questions

What is the IUPAC name of sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate?
The IUPAC name of sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate (CID 165455247) is sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate.
What is the SMILES notation for sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate?
The canonical SMILES for sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate is Cc1cc(F)c(S(=O)[O-])cc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate?
The InChIKey is PUVKFDYAESGSFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6FNO4S.Na/c1-4-2-5(8)7(14(12)13)3-6(4)9(10)11;/h2-3H,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate?
sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate has a molecular weight of 241.17 g/mol, XLogP of -1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate is sourced from PubChem (CID 165455247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).