4-chlorobutane-1-sulfonate;tetrabutylazanium

C20H44ClNO3S — CID 86654806

IUPAC4-chlorobutane-1-sulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])CCCCCl
InChIInChI=1S/C16H36N.C4H9ClO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3-1-2-4-9(6,7)8/h5-16H2,1-4H3;1-4H2,(H,6,7,8)/q+1;/p-1
InChIKeyLAULXFCSGSZAAF-UHFFFAOYSA-M
MW414.10 g/mol
LogP5.55
Rot. Bonds16

About 4-chlorobutane-1-sulfonate;tetrabutylazanium

4-chlorobutane-1-sulfonate;tetrabutylazanium (PubChem CID 86654806) has the molecular formula C20H44ClNO3S and a molecular weight of 414.10 g/mol. Its IUPAC name is 4-chlorobutane-1-sulfonate;tetrabutylazanium.

Molecular Properties

Compound Name4-chlorobutane-1-sulfonate;tetrabutylazanium
PubChem CID86654806
Molecular FormulaC20H44ClNO3S
Molecular Weight414.10 g/mol
Exact Mass413.27
IUPAC Name4-chlorobutane-1-sulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])CCCCCl
InChIInChI=1S/C16H36N.C4H9ClO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3-1-2-4-9(6,7)8/h5-16H2,1-4H3;1-4H2,(H,6,7,8)/q+1;/p-1
InChIKeyLAULXFCSGSZAAF-UHFFFAOYSA-M
XLogP5.55
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.10
LogP ≤ 55.55
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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Related Compounds

4-(tripropylazaniumyl)butane-1-sulfonate
CID 172751991
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
silver decane-1-sulfonate
CID 18615614
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver pentadecane-1-sulfonate
CID 102573896
cesium hexane-1-sulfonate
CID 141317548
potassium 4-chlorobutane-1-sulfonate
CID 88775129
dodecane-1-sulfonate;tetraethylazanium
CID 88607705
potassium undecane-1-sulfonate
CID 23711356
sodium;pentane-1-sulfonate;hydrate
CID 23693099
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutane-1-sulfonate;tetrabutylazanium?
The IUPAC name of 4-chlorobutane-1-sulfonate;tetrabutylazanium (CID 86654806) is 4-chlorobutane-1-sulfonate;tetrabutylazanium.
What is the SMILES notation for 4-chlorobutane-1-sulfonate;tetrabutylazanium?
The canonical SMILES for 4-chlorobutane-1-sulfonate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])CCCCCl.
What is the InChIKey of 4-chlorobutane-1-sulfonate;tetrabutylazanium?
The InChIKey is LAULXFCSGSZAAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C4H9ClO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3-1-2-4-9(6,7)8/h5-16H2,1-4H3;1-4H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of 4-chlorobutane-1-sulfonate;tetrabutylazanium?
4-chlorobutane-1-sulfonate;tetrabutylazanium has a molecular weight of 414.10 g/mol, XLogP of 5.55, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutane-1-sulfonate;tetrabutylazanium is sourced from PubChem (CID 86654806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).