4-chlorobenzenesulfinate;tetraethylazanium

C14H24ClNO2S — CID 134226601

IUPAC4-chlorobenzenesulfinate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S([O-])c1ccc(Cl)cc1
InChIInChI=1S/C8H20N.C6H5ClO2S/c1-5-9(6-2,7-3)8-4;7-5-1-3-6(4-2-5)10(8)9/h5-8H2,1-4H3;1-4H,(H,8,9)/q+1;/p-1
InChIKeyHLRSJFGEPWTQTK-UHFFFAOYSA-M
MW305.87 g/mol
LogP3.46
Rot. Bonds5

About 4-chlorobenzenesulfinate;tetraethylazanium

4-chlorobenzenesulfinate;tetraethylazanium (PubChem CID 134226601) has the molecular formula C14H24ClNO2S and a molecular weight of 305.87 g/mol. Its IUPAC name is 4-chlorobenzenesulfinate;tetraethylazanium.

Molecular Properties

Compound Name4-chlorobenzenesulfinate;tetraethylazanium
PubChem CID134226601
Molecular FormulaC14H24ClNO2S
Molecular Weight305.87 g/mol
Exact Mass305.12
IUPAC Name4-chlorobenzenesulfinate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S([O-])c1ccc(Cl)cc1
InChIInChI=1S/C8H20N.C6H5ClO2S/c1-5-9(6-2,7-3)8-4;7-5-1-3-6(4-2-5)10(8)9/h5-8H2,1-4H3;1-4H,(H,8,9)/q+1;/p-1
InChIKeyHLRSJFGEPWTQTK-UHFFFAOYSA-M
XLogP3.46
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.87
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenesulfinate;tetraethylazanium?
The IUPAC name of 4-chlorobenzenesulfinate;tetraethylazanium (CID 134226601) is 4-chlorobenzenesulfinate;tetraethylazanium.
What is the SMILES notation for 4-chlorobenzenesulfinate;tetraethylazanium?
The canonical SMILES for 4-chlorobenzenesulfinate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S([O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenesulfinate;tetraethylazanium?
The InChIKey is HLRSJFGEPWTQTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C6H5ClO2S/c1-5-9(6-2,7-3)8-4;7-5-1-3-6(4-2-5)10(8)9/h5-8H2,1-4H3;1-4H,(H,8,9)/q+1;/p-1.
What are the key properties of 4-chlorobenzenesulfinate;tetraethylazanium?
4-chlorobenzenesulfinate;tetraethylazanium has a molecular weight of 305.87 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfinate;tetraethylazanium is sourced from PubChem (CID 134226601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).