octadecane-9-sulfonic acid

C18H38O3S — CID 19700233

IUPACoctadecane-9-sulfonic acid
SMILESCCCCCCCCCC(CCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C18H38O3S/c1-3-5-7-9-11-13-15-17-18(22(19,20)21)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,19,20,21)
InChIKeyVDGAWAMLIWAHQA-UHFFFAOYSA-N
MW334.57 g/mol
LogP6.13
Rot. Bonds16

About octadecane-9-sulfonic acid

octadecane-9-sulfonic acid (PubChem CID 19700233) has the molecular formula C18H38O3S and a molecular weight of 334.57 g/mol. Its IUPAC name is octadecane-9-sulfonic acid.

Molecular Properties

Compound Nameoctadecane-9-sulfonic acid
PubChem CID19700233
Molecular FormulaC18H38O3S
Molecular Weight334.57 g/mol
Exact Mass334.25
IUPAC Nameoctadecane-9-sulfonic acid
SMILESCCCCCCCCCC(CCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C18H38O3S/c1-3-5-7-9-11-13-15-17-18(22(19,20)21)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,19,20,21)
InChIKeyVDGAWAMLIWAHQA-UHFFFAOYSA-N
XLogP6.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

heptatriacontane-12-sulfonic acid
CID 175166890
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-5-sulfonic acid
CID 87491021
nonane-5-sulfonic acid
CID 22325204
sodium;hexadecane-4,7-disulfonic acid;hydride
CID 174804373
1-aminopentadecane-2-sulfonic acid
CID 19067551
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
1-hydroperoxyheptadecane-8-sulfonic acid
CID 126707849
hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane
CID 87946093
(Z)-1-hydroxyicos-11-ene-2-sulfonic acid
CID 87559008

Frequently Asked Questions

What is the IUPAC name of octadecane-9-sulfonic acid?
The IUPAC name of octadecane-9-sulfonic acid (CID 19700233) is octadecane-9-sulfonic acid.
What is the SMILES notation for octadecane-9-sulfonic acid?
The canonical SMILES for octadecane-9-sulfonic acid is CCCCCCCCCC(CCCCCCCC)S(=O)(=O)O.
What is the InChIKey of octadecane-9-sulfonic acid?
The InChIKey is VDGAWAMLIWAHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3S/c1-3-5-7-9-11-13-15-17-18(22(19,20)21)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,19,20,21).
What are the key properties of octadecane-9-sulfonic acid?
octadecane-9-sulfonic acid has a molecular weight of 334.57 g/mol, XLogP of 6.13, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane-9-sulfonic acid is sourced from PubChem (CID 19700233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).