1-chlorobutane-1-sulfonate;tetraethylazanium

C12H28ClNO3S — CID 87200386

IUPAC1-chlorobutane-1-sulfonate;tetraethylazanium
SMILESCCCC(Cl)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C4H9ClO3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(5)9(6,7)8/h5-8H2,1-4H3;4H,2-3H2,1H3,(H,6,7,8)/q+1;/p-1
InChIKeyGVJIVPLTJLZGNF-UHFFFAOYSA-M
MW301.88 g/mol
LogP2.78
Rot. Bonds7

About 1-chlorobutane-1-sulfonate;tetraethylazanium

1-chlorobutane-1-sulfonate;tetraethylazanium (PubChem CID 87200386) has the molecular formula C12H28ClNO3S and a molecular weight of 301.88 g/mol. Its IUPAC name is 1-chlorobutane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1-chlorobutane-1-sulfonate;tetraethylazanium
PubChem CID87200386
Molecular FormulaC12H28ClNO3S
Molecular Weight301.88 g/mol
Exact Mass301.15
IUPAC Name1-chlorobutane-1-sulfonate;tetraethylazanium
SMILESCCCC(Cl)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C4H9ClO3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(5)9(6,7)8/h5-8H2,1-4H3;4H,2-3H2,1H3,(H,6,7,8)/q+1;/p-1
InChIKeyGVJIVPLTJLZGNF-UHFFFAOYSA-M
XLogP2.78
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.88
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chlorobutane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1-chlorobutane-1-sulfonate;tetraethylazanium (CID 87200386) is 1-chlorobutane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1-chlorobutane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1-chlorobutane-1-sulfonate;tetraethylazanium is CCCC(Cl)S(=O)(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of 1-chlorobutane-1-sulfonate;tetraethylazanium?
The InChIKey is GVJIVPLTJLZGNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H9ClO3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(5)9(6,7)8/h5-8H2,1-4H3;4H,2-3H2,1H3,(H,6,7,8)/q+1;/p-1.
What are the key properties of 1-chlorobutane-1-sulfonate;tetraethylazanium?
1-chlorobutane-1-sulfonate;tetraethylazanium has a molecular weight of 301.88 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 87200386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).