sodium 5-chloro-2-cyanobenzenesulfinate

C7H3ClNNaO2S — CID 130935143

IUPACsodium 5-chloro-2-cyanobenzenesulfinate
SMILESN#Cc1ccc(Cl)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H4ClNO2S.Na/c8-6-2-1-5(4-9)7(3-6)12(10)11;/h1-3H,(H,10,11);/q;+1/p-1
InChIKeyRCOUZVZCTPVVFR-UHFFFAOYSA-M
MW223.62 g/mol
LogP-1.55
Rot. Bonds1

About sodium 5-chloro-2-cyanobenzenesulfinate

sodium 5-chloro-2-cyanobenzenesulfinate (PubChem CID 130935143) has the molecular formula C7H3ClNNaO2S and a molecular weight of 223.62 g/mol. Its IUPAC name is sodium 5-chloro-2-cyanobenzenesulfinate.

Molecular Properties

Compound Namesodium 5-chloro-2-cyanobenzenesulfinate
PubChem CID130935143
Molecular FormulaC7H3ClNNaO2S
Molecular Weight223.62 g/mol
Exact Mass222.95
IUPAC Namesodium 5-chloro-2-cyanobenzenesulfinate
SMILESN#Cc1ccc(Cl)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H4ClNO2S.Na/c8-6-2-1-5(4-9)7(3-6)12(10)11;/h1-3H,(H,10,11);/q;+1/p-1
InChIKeyRCOUZVZCTPVVFR-UHFFFAOYSA-M
XLogP-1.55
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 5-1.55
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

2,5-dichlorobenzenesulfinate
CID 5236909
sodium 3-cyano-4-fluorobenzenesulfinate
CID 50998750
sodium 4-cyano-3-fluorobenzenesulfinate
CID 165450057
sodium 4-cyano-3-methylbenzenesulfinate
CID 130845454
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
5-chloro-2-cyanobenzenesulfonamide
CID 43243622
azane;carbonic acid;4-chloro-2-methylbenzonitrile
CID 175133680
sodium 2,5-dichloropyridine-3-sulfinate
CID 139269658
sodium 3-chloro-2,4-difluorobenzenesulfinate
CID 139606133
4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
4-chloro-2-dimethylsilylbenzonitrile
CID 131715395
5-chloro-2-(cyanomethyl)benzonitrile
CID 12668062

Frequently Asked Questions

What is the IUPAC name of sodium 5-chloro-2-cyanobenzenesulfinate?
The IUPAC name of sodium 5-chloro-2-cyanobenzenesulfinate (CID 130935143) is sodium 5-chloro-2-cyanobenzenesulfinate.
What is the SMILES notation for sodium 5-chloro-2-cyanobenzenesulfinate?
The canonical SMILES for sodium 5-chloro-2-cyanobenzenesulfinate is N#Cc1ccc(Cl)cc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 5-chloro-2-cyanobenzenesulfinate?
The InChIKey is RCOUZVZCTPVVFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClNO2S.Na/c8-6-2-1-5(4-9)7(3-6)12(10)11;/h1-3H,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 5-chloro-2-cyanobenzenesulfinate?
sodium 5-chloro-2-cyanobenzenesulfinate has a molecular weight of 223.62 g/mol, XLogP of -1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-chloro-2-cyanobenzenesulfinate is sourced from PubChem (CID 130935143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).