azane;octadecane-1-sulfonic acid

C18H41NO3S — CID 173437409

IUPACazane;octadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)O.N
InChIInChI=1S/C18H38O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);1H3
InChIKeyXSFKHGNCKOPOIH-UHFFFAOYSA-N
MW351.60 g/mol
LogP6.30
Rot. Bonds17

About azane;octadecane-1-sulfonic acid

azane;octadecane-1-sulfonic acid (PubChem CID 173437409) has the molecular formula C18H41NO3S and a molecular weight of 351.60 g/mol. Its IUPAC name is azane;octadecane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;octadecane-1-sulfonic acid
PubChem CID173437409
Molecular FormulaC18H41NO3S
Molecular Weight351.60 g/mol
Exact Mass351.28
IUPAC Nameazane;octadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)O.N
InChIInChI=1S/C18H38O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);1H3
InChIKeyXSFKHGNCKOPOIH-UHFFFAOYSA-N
XLogP6.30
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.60
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

decane-1-sulfonic acid
CID 157391186
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
gold;pentane-1-sulfonic acid
CID 174800543
sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
CID 175497473
methanamine;pentane-1-sulfonic acid
CID 87578509
magnesium;hydride;pentane-1-sulfonic acid
CID 174919972

Frequently Asked Questions

What is the IUPAC name of azane;octadecane-1-sulfonic acid?
The IUPAC name of azane;octadecane-1-sulfonic acid (CID 173437409) is azane;octadecane-1-sulfonic acid.
What is the SMILES notation for azane;octadecane-1-sulfonic acid?
The canonical SMILES for azane;octadecane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCS(=O)(=O)O.N.
What is the InChIKey of azane;octadecane-1-sulfonic acid?
The InChIKey is XSFKHGNCKOPOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);1H3.
What are the key properties of azane;octadecane-1-sulfonic acid?
azane;octadecane-1-sulfonic acid has a molecular weight of 351.60 g/mol, XLogP of 6.30, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;octadecane-1-sulfonic acid is sourced from PubChem (CID 173437409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).