dodecane-5-sulfonic acid

C12H26O3S — CID 87491021

IUPACdodecane-5-sulfonic acid
SMILESCCCCCCCC(CCCC)S(=O)(=O)O
InChIInChI=1S/C12H26O3S/c1-3-5-7-8-9-11-12(10-6-4-2)16(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)
InChIKeyBSQQGKMAIODZDZ-UHFFFAOYSA-N
MW250.40 g/mol
LogP3.79
Rot. Bonds10

About dodecane-5-sulfonic acid

dodecane-5-sulfonic acid (PubChem CID 87491021) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is dodecane-5-sulfonic acid.

Molecular Properties

Compound Namedodecane-5-sulfonic acid
PubChem CID87491021
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Namedodecane-5-sulfonic acid
SMILESCCCCCCCC(CCCC)S(=O)(=O)O
InChIInChI=1S/C12H26O3S/c1-3-5-7-8-9-11-12(10-6-4-2)16(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)
InChIKeyBSQQGKMAIODZDZ-UHFFFAOYSA-N
XLogP3.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 53.79
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
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
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 dodecane-5-sulfonic acid?
The IUPAC name of dodecane-5-sulfonic acid (CID 87491021) is dodecane-5-sulfonic acid.
What is the SMILES notation for dodecane-5-sulfonic acid?
The canonical SMILES for dodecane-5-sulfonic acid is CCCCCCCC(CCCC)S(=O)(=O)O.
What is the InChIKey of dodecane-5-sulfonic acid?
The InChIKey is BSQQGKMAIODZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-3-5-7-8-9-11-12(10-6-4-2)16(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15).
What are the key properties of dodecane-5-sulfonic acid?
dodecane-5-sulfonic acid has a molecular weight of 250.40 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-5-sulfonic acid is sourced from PubChem (CID 87491021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).