2-sulfododecanoic acid

C12H24O5S — CID 18279

IUPAC2-sulfododecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17)
InChIKeyMRTWZIXSCCETHN-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.86
Rot. Bonds11

About 2-sulfododecanoic acid

2-sulfododecanoic acid (PubChem CID 18279) has the molecular formula C12H24O5S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-sulfododecanoic acid.

Molecular Properties

Compound Name2-sulfododecanoic acid
PubChem CID18279
Molecular FormulaC12H24O5S
Molecular Weight280.39 g/mol
Exact Mass280.13
IUPAC Name2-sulfododecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17)
InChIKeyMRTWZIXSCCETHN-UHFFFAOYSA-N
XLogP2.86
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.86
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'}

Analyze 2-sulfododecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetradecanoic acid, 2-sulfo-, 1-methyl ester, sodium salt (1:1)
CID 23691032
Disodium 2-sulfopalmitate
CID 110731
Tetradecanoic acid, 2-sulfo-, sodium salt (1:2)
CID 23139690
Disodium 2-sulfolaurate
CID 23139701
2-Sulphopalmitic acid
CID 74509
Octadecanoic acid, sulfo-, sodium salt (1:?)
CID 23675887
Methyl alpha-sulfolaurate sodium salt
CID 87064044
Sodium Methyl 2-Sulfolaurate
CID 23691031
Octadecanoic acid, 2-sulfo-, 1-methyl ester
CID 18317
alpha-Sulfostearic acid
CID 94864
9-(Methylsulfinyl)nonanoic acid
CID 121232646
Methyl laurate-2-sulfonic acid
CID 19922

Frequently Asked Questions

What is the IUPAC name of 2-sulfododecanoic acid?
The IUPAC name of 2-sulfododecanoic acid (CID 18279) is 2-sulfododecanoic acid.
What is the SMILES notation for 2-sulfododecanoic acid?
The canonical SMILES for 2-sulfododecanoic acid is CCCCCCCCCCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-sulfododecanoic acid?
The InChIKey is MRTWZIXSCCETHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17).
What are the key properties of 2-sulfododecanoic acid?
2-sulfododecanoic acid has a molecular weight of 280.39 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfododecanoic acid is sourced from PubChem (CID 18279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).