4-cyanobenzenesulfinate;morpholin-4-ium

C11H14N2O3S — CID 22055072

IUPAC4-cyanobenzenesulfinate;morpholin-4-ium
SMILESC1COCC[NH2+]1.N#Cc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C7H5NO2S.C4H9NO/c8-5-6-1-3-7(4-2-6)11(9)10;1-3-6-4-2-5-1/h1-4H,(H,9,10);5H,1-4H2
InChIKeyWJXUXSSHESTPHJ-UHFFFAOYSA-N
MW254.31 g/mol
LogP-0.62
Rot. Bonds1

About 4-cyanobenzenesulfinate;morpholin-4-ium

4-cyanobenzenesulfinate;morpholin-4-ium (PubChem CID 22055072) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-cyanobenzenesulfinate;morpholin-4-ium.

Molecular Properties

Compound Name4-cyanobenzenesulfinate;morpholin-4-ium
PubChem CID22055072
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name4-cyanobenzenesulfinate;morpholin-4-ium
SMILESC1COCC[NH2+]1.N#Cc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C7H5NO2S.C4H9NO/c8-5-6-1-3-7(4-2-6)11(9)10;1-3-6-4-2-5-1/h1-4H,(H,9,10);5H,1-4H2
InChIKeyWJXUXSSHESTPHJ-UHFFFAOYSA-N
XLogP-0.62
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyanobenzenesulfinate;morpholin-4-ium?
The IUPAC name of 4-cyanobenzenesulfinate;morpholin-4-ium (CID 22055072) is 4-cyanobenzenesulfinate;morpholin-4-ium.
What is the SMILES notation for 4-cyanobenzenesulfinate;morpholin-4-ium?
The canonical SMILES for 4-cyanobenzenesulfinate;morpholin-4-ium is C1COCC[NH2+]1.N#Cc1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-cyanobenzenesulfinate;morpholin-4-ium?
The InChIKey is WJXUXSSHESTPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S.C4H9NO/c8-5-6-1-3-7(4-2-6)11(9)10;1-3-6-4-2-5-1/h1-4H,(H,9,10);5H,1-4H2.
What are the key properties of 4-cyanobenzenesulfinate;morpholin-4-ium?
4-cyanobenzenesulfinate;morpholin-4-ium has a molecular weight of 254.31 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobenzenesulfinate;morpholin-4-ium is sourced from PubChem (CID 22055072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).