dodecane-3,4-disulfonic acid

C12H26O6S2 — CID 90992683

IUPACdodecane-3,4-disulfonic acid
SMILESCCCCCCCCC(C(CC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H26O6S2/c1-3-5-6-7-8-9-10-12(20(16,17)18)11(4-2)19(13,14)15/h11-12H,3-10H2,1-2H3,(H,13,14,15)(H,16,17,18)
InChIKeyIJBBIPDJYMLHQS-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.66
Rot. Bonds11

About dodecane-3,4-disulfonic acid

dodecane-3,4-disulfonic acid (PubChem CID 90992683) has the molecular formula C12H26O6S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is dodecane-3,4-disulfonic acid.

Molecular Properties

Compound Namedodecane-3,4-disulfonic acid
PubChem CID90992683
Molecular FormulaC12H26O6S2
Molecular Weight330.47 g/mol
Exact Mass330.12
IUPAC Namedodecane-3,4-disulfonic acid
SMILESCCCCCCCCC(C(CC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H26O6S2/c1-3-5-6-7-8-9-10-12(20(16,17)18)11(4-2)19(13,14)15/h11-12H,3-10H2,1-2H3,(H,13,14,15)(H,16,17,18)
InChIKeyIJBBIPDJYMLHQS-UHFFFAOYSA-N
XLogP2.66
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.66
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-hydroxyoctane-1-sulfonic acid
CID 22365526
1-amino-2-hydroxynonane-3-sulfonic acid
CID 141131819
1-methoxy-1-oxooctadecane-9,10-disulfonic acid
CID 88568512
sodium 1-hydroxydecane-1-sulfonic acid
CID 23131177
CID 170846812
CID 170846812
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
dodecane-5-sulfonic acid
CID 87491021
pentadecane-2-sulfonic acid
CID 22415353

Frequently Asked Questions

What is the IUPAC name of dodecane-3,4-disulfonic acid?
The IUPAC name of dodecane-3,4-disulfonic acid (CID 90992683) is dodecane-3,4-disulfonic acid.
What is the SMILES notation for dodecane-3,4-disulfonic acid?
The canonical SMILES for dodecane-3,4-disulfonic acid is CCCCCCCCC(C(CC)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of dodecane-3,4-disulfonic acid?
The InChIKey is IJBBIPDJYMLHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6S2/c1-3-5-6-7-8-9-10-12(20(16,17)18)11(4-2)19(13,14)15/h11-12H,3-10H2,1-2H3,(H,13,14,15)(H,16,17,18).
What are the key properties of dodecane-3,4-disulfonic acid?
dodecane-3,4-disulfonic acid has a molecular weight of 330.47 g/mol, XLogP of 2.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-3,4-disulfonic acid is sourced from PubChem (CID 90992683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).