azane;1-tetradecoxyoctane-1-sulfonic acid

C22H49NO4S — CID 175528792

IUPACazane;1-tetradecoxyoctane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCOC(CCCCCCC)S(=O)(=O)O.N
InChIInChI=1S/C22H46O4S.H3N/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-26-22(27(23,24)25)20-18-16-8-6-4-2;/h22H,3-21H2,1-2H3,(H,23,24,25);1H3
InChIKeyBOACGDZRFJKCBP-UHFFFAOYSA-N
MW423.70 g/mol
LogP7.44
Rot. Bonds21

About azane;1-tetradecoxyoctane-1-sulfonic acid

azane;1-tetradecoxyoctane-1-sulfonic acid (PubChem CID 175528792) has the molecular formula C22H49NO4S and a molecular weight of 423.70 g/mol. Its IUPAC name is azane;1-tetradecoxyoctane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;1-tetradecoxyoctane-1-sulfonic acid
PubChem CID175528792
Molecular FormulaC22H49NO4S
Molecular Weight423.70 g/mol
Exact Mass423.34
IUPAC Nameazane;1-tetradecoxyoctane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCOC(CCCCCCC)S(=O)(=O)O.N
InChIInChI=1S/C22H46O4S.H3N/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-26-22(27(23,24)25)20-18-16-8-6-4-2;/h22H,3-21H2,1-2H3,(H,23,24,25);1H3
InChIKeyBOACGDZRFJKCBP-UHFFFAOYSA-N
XLogP7.44
TPSA98.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.70
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane
CID 88651835
azane;1-propan-2-yloxydodecane;sulfuric acid
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but-1-ene;1-pentoxypropane-1-sulfonic acid
CID 174804840
1-pentoxyethanesulfonic acid
CID 174976726
(2-butoxy-2-sulfoethyl)-trimethylazanium
CID 174506759
1-hydroperoxyheptadecane-8-sulfonic acid
CID 126707849
2-dodecoxy-2-hydroxyethanesulfonic acid
CID 141033814
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
CID 174412576
tritetracontane-14-sulfonic acid
CID 151699628
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233

Frequently Asked Questions

What is the IUPAC name of azane;1-tetradecoxyoctane-1-sulfonic acid?
The IUPAC name of azane;1-tetradecoxyoctane-1-sulfonic acid (CID 175528792) is azane;1-tetradecoxyoctane-1-sulfonic acid.
What is the SMILES notation for azane;1-tetradecoxyoctane-1-sulfonic acid?
The canonical SMILES for azane;1-tetradecoxyoctane-1-sulfonic acid is CCCCCCCCCCCCCCOC(CCCCCCC)S(=O)(=O)O.N.
What is the InChIKey of azane;1-tetradecoxyoctane-1-sulfonic acid?
The InChIKey is BOACGDZRFJKCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O4S.H3N/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-26-22(27(23,24)25)20-18-16-8-6-4-2;/h22H,3-21H2,1-2H3,(H,23,24,25);1H3.
What are the key properties of azane;1-tetradecoxyoctane-1-sulfonic acid?
azane;1-tetradecoxyoctane-1-sulfonic acid has a molecular weight of 423.70 g/mol, XLogP of 7.44, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-tetradecoxyoctane-1-sulfonic acid is sourced from PubChem (CID 175528792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).