4-chlorobutane-1-sulfonate;tetraethylazanium

C12H28ClNO3S — CID 87200387

IUPAC4-chlorobutane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCCCl
InChIInChI=1S/C8H20N.C4H9ClO3S/c1-5-9(6-2,7-3)8-4;5-3-1-2-4-9(6,7)8/h5-8H2,1-4H3;1-4H2,(H,6,7,8)/q+1;/p-1
InChIKeyOZHQCZNBLNPFAH-UHFFFAOYSA-M
MW301.88 g/mol
LogP2.43
Rot. Bonds8

About 4-chlorobutane-1-sulfonate;tetraethylazanium

4-chlorobutane-1-sulfonate;tetraethylazanium (PubChem CID 87200387) has the molecular formula C12H28ClNO3S and a molecular weight of 301.88 g/mol. Its IUPAC name is 4-chlorobutane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name4-chlorobutane-1-sulfonate;tetraethylazanium
PubChem CID87200387
Molecular FormulaC12H28ClNO3S
Molecular Weight301.88 g/mol
Exact Mass301.15
IUPAC Name4-chlorobutane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCCCl
InChIInChI=1S/C8H20N.C4H9ClO3S/c1-5-9(6-2,7-3)8-4;5-3-1-2-4-9(6,7)8/h5-8H2,1-4H3;1-4H2,(H,6,7,8)/q+1;/p-1
InChIKeyOZHQCZNBLNPFAH-UHFFFAOYSA-M
XLogP2.43
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.88
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-chlorobutane-1-sulfonate;tetraethylazanium?
The IUPAC name of 4-chlorobutane-1-sulfonate;tetraethylazanium (CID 87200387) is 4-chlorobutane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 4-chlorobutane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 4-chlorobutane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])CCCCCl.
What is the InChIKey of 4-chlorobutane-1-sulfonate;tetraethylazanium?
The InChIKey is OZHQCZNBLNPFAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H9ClO3S/c1-5-9(6-2,7-3)8-4;5-3-1-2-4-9(6,7)8/h5-8H2,1-4H3;1-4H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of 4-chlorobutane-1-sulfonate;tetraethylazanium?
4-chlorobutane-1-sulfonate;tetraethylazanium has a molecular weight of 301.88 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 87200387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).