3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate

C24H36O4S2 — CID 87986670

IUPAC3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)[O-].CCOC1CC[S+](c2cccc3ccccc23)C1
InChIInChI=1S/C16H19OS.C8H18O3S/c1-2-17-14-10-11-18(12-14)16-9-5-7-13-6-3-4-8-15(13)16;1-2-3-4-5-6-7-8-12(9,10)11/h3-9,14H,2,10-12H2,1H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyZNPCJWBJOFZWFX-UHFFFAOYSA-M
MW452.68 g/mol
LogP5.52
Rot. Bonds10

About 3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate

3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate (PubChem CID 87986670) has the molecular formula C24H36O4S2 and a molecular weight of 452.68 g/mol. Its IUPAC name is 3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate.

Molecular Properties

Compound Name3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate
PubChem CID87986670
Molecular FormulaC24H36O4S2
Molecular Weight452.68 g/mol
Exact Mass452.21
IUPAC Name3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)[O-].CCOC1CC[S+](c2cccc3ccccc23)C1
InChIInChI=1S/C16H19OS.C8H18O3S/c1-2-17-14-10-11-18(12-14)16-9-5-7-13-6-3-4-8-15(13)16;1-2-3-4-5-6-7-8-12(9,10)11/h3-9,14H,2,10-12H2,1H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyZNPCJWBJOFZWFX-UHFFFAOYSA-M
XLogP5.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
CID 159550616
naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
sodium;benzene;dodecane-1-sulfonate
CID 87709853
6-phenyldodecane-1-sulfonate
CID 100958077
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
CID 174591731
naphthalen-1-yl pentane-1-sulfonate;neodymium
CID 174595330
2-butoxy-1-naphthalen-1-ylthiolan-1-ium
CID 21114108

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate?
The IUPAC name of 3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate (CID 87986670) is 3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate.
What is the SMILES notation for 3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate?
The canonical SMILES for 3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate is CCCCCCCCS(=O)(=O)[O-].CCOC1CC[S+](c2cccc3ccccc23)C1.
What is the InChIKey of 3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate?
The InChIKey is ZNPCJWBJOFZWFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19OS.C8H18O3S/c1-2-17-14-10-11-18(12-14)16-9-5-7-13-6-3-4-8-15(13)16;1-2-3-4-5-6-7-8-12(9,10)11/h3-9,14H,2,10-12H2,1H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate?
3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate has a molecular weight of 452.68 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-naphthalen-1-ylthiolan-1-ium;octane-1-sulfonate is sourced from PubChem (CID 87986670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).