sodium 4-cyano-3-methylbenzenesulfinate

C8H6NNaO2S — CID 130845454

IUPACsodium 4-cyano-3-methylbenzenesulfinate
SMILESCc1cc(S(=O)[O-])ccc1C#N.[Na+]
InChIInChI=1S/C8H7NO2S.Na/c1-6-4-8(12(10)11)3-2-7(6)5-9;/h2-4H,1H3,(H,10,11);/q;+1/p-1
InChIKeyNUWOSHBOUHIPDI-UHFFFAOYSA-M
MW203.20 g/mol
LogP-1.89
Rot. Bonds1

About sodium 4-cyano-3-methylbenzenesulfinate

sodium 4-cyano-3-methylbenzenesulfinate (PubChem CID 130845454) has the molecular formula C8H6NNaO2S and a molecular weight of 203.20 g/mol. Its IUPAC name is sodium 4-cyano-3-methylbenzenesulfinate.

Molecular Properties

Compound Namesodium 4-cyano-3-methylbenzenesulfinate
PubChem CID130845454
Molecular FormulaC8H6NNaO2S
Molecular Weight203.20 g/mol
Exact Mass203.00
IUPAC Namesodium 4-cyano-3-methylbenzenesulfinate
SMILESCc1cc(S(=O)[O-])ccc1C#N.[Na+]
InChIInChI=1S/C8H7NO2S.Na/c1-6-4-8(12(10)11)3-2-7(6)5-9;/h2-4H,1H3,(H,10,11);/q;+1/p-1
InChIKeyNUWOSHBOUHIPDI-UHFFFAOYSA-M
XLogP-1.89
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 4-cyano-3-methylbenzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-cyano-3-methylbenzenesulfinate?
The IUPAC name of sodium 4-cyano-3-methylbenzenesulfinate (CID 130845454) is sodium 4-cyano-3-methylbenzenesulfinate.
What is the SMILES notation for sodium 4-cyano-3-methylbenzenesulfinate?
The canonical SMILES for sodium 4-cyano-3-methylbenzenesulfinate is Cc1cc(S(=O)[O-])ccc1C#N.[Na+].
What is the InChIKey of sodium 4-cyano-3-methylbenzenesulfinate?
The InChIKey is NUWOSHBOUHIPDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO2S.Na/c1-6-4-8(12(10)11)3-2-7(6)5-9;/h2-4H,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 4-cyano-3-methylbenzenesulfinate?
sodium 4-cyano-3-methylbenzenesulfinate has a molecular weight of 203.20 g/mol, XLogP of -1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-cyano-3-methylbenzenesulfinate is sourced from PubChem (CID 130845454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).