sodium 3-cyano-4-fluorobenzenesulfinate

C7H3FNNaO2S — CID 50998750

IUPACsodium 3-cyano-4-fluorobenzenesulfinate
SMILESN#Cc1cc(S(=O)[O-])ccc1F.[Na+]
InChIInChI=1S/C7H4FNO2S.Na/c8-7-2-1-6(12(10)11)3-5(7)4-9;/h1-3H,(H,10,11);/q;+1/p-1
InChIKeyCYIXIMQBFHFGLI-UHFFFAOYSA-M
MW207.16 g/mol
LogP-2.06
Rot. Bonds1

About sodium 3-cyano-4-fluorobenzenesulfinate

sodium 3-cyano-4-fluorobenzenesulfinate (PubChem CID 50998750) has the molecular formula C7H3FNNaO2S and a molecular weight of 207.16 g/mol. Its IUPAC name is sodium 3-cyano-4-fluorobenzenesulfinate.

Molecular Properties

Compound Namesodium 3-cyano-4-fluorobenzenesulfinate
PubChem CID50998750
Molecular FormulaC7H3FNNaO2S
Molecular Weight207.16 g/mol
Exact Mass206.98
IUPAC Namesodium 3-cyano-4-fluorobenzenesulfinate
SMILESN#Cc1cc(S(=O)[O-])ccc1F.[Na+]
InChIInChI=1S/C7H4FNO2S.Na/c8-7-2-1-6(12(10)11)3-5(7)4-9;/h1-3H,(H,10,11);/q;+1/p-1
InChIKeyCYIXIMQBFHFGLI-UHFFFAOYSA-M
XLogP-2.06
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-cyano-3-fluorobenzenesulfinate
CID 165450057
sodium 4-cyano-3-methylbenzenesulfinate
CID 130845454
sodium 5-chloro-2-cyanobenzenesulfinate
CID 130935143
2-fluoro-5-hydroxybenzonitrile;hydrochloride
CID 145086137
sodium 4-fluoro-3-methylsulfonylbenzenesulfinate
CID 130538011
4-(4-cyano-2-fluorophenyl)benzenesulfinate
CID 146397712
2-fluoro-4-methylsulfinylbenzonitrile
CID 174846235
5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107889584
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
CID 114012158
3-cyano-4-fluorobenzamide
CID 68505906
3-cyano-4-fluorobenzenesulfonohydrazide
CID 63288067
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282

Frequently Asked Questions

What is the IUPAC name of sodium 3-cyano-4-fluorobenzenesulfinate?
The IUPAC name of sodium 3-cyano-4-fluorobenzenesulfinate (CID 50998750) is sodium 3-cyano-4-fluorobenzenesulfinate.
What is the SMILES notation for sodium 3-cyano-4-fluorobenzenesulfinate?
The canonical SMILES for sodium 3-cyano-4-fluorobenzenesulfinate is N#Cc1cc(S(=O)[O-])ccc1F.[Na+].
What is the InChIKey of sodium 3-cyano-4-fluorobenzenesulfinate?
The InChIKey is CYIXIMQBFHFGLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4FNO2S.Na/c8-7-2-1-6(12(10)11)3-5(7)4-9;/h1-3H,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 3-cyano-4-fluorobenzenesulfinate?
sodium 3-cyano-4-fluorobenzenesulfinate has a molecular weight of 207.16 g/mol, XLogP of -2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-cyano-4-fluorobenzenesulfinate is sourced from PubChem (CID 50998750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).