dodecane-2-sulfonic acid

C12H26O3S — CID 18963549

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

About dodecane-2-sulfonic acid

dodecane-2-sulfonic acid (PubChem CID 18963549) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is dodecane-2-sulfonic acid.

Molecular Properties

Compound Namedodecane-2-sulfonic acid
PubChem CID18963549
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Namedodecane-2-sulfonic acid
SMILESCCCCCCCCCCC(C)S(=O)(=O)O
InChIInChI=1S/C12H26O3S/c1-3-4-5-6-7-8-9-10-11-12(2)16(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)
InChIKeyRXMSRCHTOURIQX-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

pentadecane-2-sulfonic acid
CID 22415353
tetradecane-2,13-disulfonic acid
CID 155491142
hydroxy-oxo-sulfanylidene-tetradecan-2-yl-λ6-sulfane
CID 154274925
1-aminooctadecane-1-sulfonic acid
CID 87917836
13-aminotridecane-2-sulfonic acid
CID 142636781
2-methylsulfonyloctane
CID 121274607
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
pentacosan-13-amine;sulfuric acid
CID 135341364
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777

Frequently Asked Questions

What is the IUPAC name of dodecane-2-sulfonic acid?
The IUPAC name of dodecane-2-sulfonic acid (CID 18963549) is dodecane-2-sulfonic acid.
What is the SMILES notation for dodecane-2-sulfonic acid?
The canonical SMILES for dodecane-2-sulfonic acid is CCCCCCCCCCC(C)S(=O)(=O)O.
What is the InChIKey of dodecane-2-sulfonic acid?
The InChIKey is RXMSRCHTOURIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-3-4-5-6-7-8-9-10-11-12(2)16(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15).
What are the key properties of dodecane-2-sulfonic acid?
dodecane-2-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-2-sulfonic acid is sourced from PubChem (CID 18963549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).