2-dioctylsulfonioacetate

C18H36O2S — CID 140922654

IUPAC2-dioctylsulfonioacetate
SMILESCCCCCCCC[S+](CCCCCCCC)CC(=O)[O-]
InChIInChI=1S/C18H36O2S/c1-3-5-7-9-11-13-15-21(17-18(19)20)16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyDYKYXSJXFJZBLD-UHFFFAOYSA-N
MW316.55 g/mol
LogP4.08
Rot. Bonds16

About 2-dioctylsulfonioacetate

2-dioctylsulfonioacetate (PubChem CID 140922654) has the molecular formula C18H36O2S and a molecular weight of 316.55 g/mol. Its IUPAC name is 2-dioctylsulfonioacetate.

Molecular Properties

Compound Name2-dioctylsulfonioacetate
PubChem CID140922654
Molecular FormulaC18H36O2S
Molecular Weight316.55 g/mol
Exact Mass316.24
IUPAC Name2-dioctylsulfonioacetate
SMILESCCCCCCCC[S+](CCCCCCCC)CC(=O)[O-]
InChIInChI=1S/C18H36O2S/c1-3-5-7-9-11-13-15-21(17-18(19)20)16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyDYKYXSJXFJZBLD-UHFFFAOYSA-N
XLogP4.08
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-dibutylsulfonioacetate);diethyltin(2+)
CID 172841629
(3,3-dimethyl-2-oxobutyl)-didodecylsulfanium
CID 58860255
trioctylsulfanium
CID 21452185
hexyl(dipentyl)sulfanium
CID 141102633
lead(2+);bis(tridecanoate)
CID 6432480
zinc;hexane;diacetate
CID 174575867
CID 23623890
CID 23623890
octadecanoate
CID 3033836
fluoroform;trioctylsulfanium
CID 162048426
bis(octadecanoate);platinum(2+)
CID 87233709
butylphosphanium acetate
CID 18551477
butylphosphanium diacetate
CID 172711940

Frequently Asked Questions

What is the IUPAC name of 2-dioctylsulfonioacetate?
The IUPAC name of 2-dioctylsulfonioacetate (CID 140922654) is 2-dioctylsulfonioacetate.
What is the SMILES notation for 2-dioctylsulfonioacetate?
The canonical SMILES for 2-dioctylsulfonioacetate is CCCCCCCC[S+](CCCCCCCC)CC(=O)[O-].
What is the InChIKey of 2-dioctylsulfonioacetate?
The InChIKey is DYKYXSJXFJZBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2S/c1-3-5-7-9-11-13-15-21(17-18(19)20)16-14-12-10-8-6-4-2/h3-17H2,1-2H3.
What are the key properties of 2-dioctylsulfonioacetate?
2-dioctylsulfonioacetate has a molecular weight of 316.55 g/mol, XLogP of 4.08, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dioctylsulfonioacetate is sourced from PubChem (CID 140922654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).