cadmium;2-dodecylbenzenesulfonic acid

C18H30CdO3S — CID 88779512

IUPACcadmium;2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Cd]
InChIInChI=1S/C18H30O3S.Cd/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);
InChIKeyGJPBOMPCXOKYBJ-UHFFFAOYSA-N
MW438.91 g/mol
LogP5.39
Rot. Bonds12

About cadmium;2-dodecylbenzenesulfonic acid

cadmium;2-dodecylbenzenesulfonic acid (PubChem CID 88779512) has the molecular formula C18H30CdO3S and a molecular weight of 438.91 g/mol. Its IUPAC name is cadmium;2-dodecylbenzenesulfonic acid.

Molecular Properties

Compound Namecadmium;2-dodecylbenzenesulfonic acid
PubChem CID88779512
Molecular FormulaC18H30CdO3S
Molecular Weight438.91 g/mol
Exact Mass440.09
IUPAC Namecadmium;2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Cd]
InChIInChI=1S/C18H30O3S.Cd/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);
InChIKeyGJPBOMPCXOKYBJ-UHFFFAOYSA-N
XLogP5.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 55.39
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'}

Analyze cadmium;2-dodecylbenzenesulfonic 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

lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840
2-[12-(octylamino)dodecyl]benzenesulfonic acid
CID 71371214
azane;benzenesulfonic acid;2-octylbenzenesulfonic acid
CID 173294193

Frequently Asked Questions

What is the IUPAC name of cadmium;2-dodecylbenzenesulfonic acid?
The IUPAC name of cadmium;2-dodecylbenzenesulfonic acid (CID 88779512) is cadmium;2-dodecylbenzenesulfonic acid.
What is the SMILES notation for cadmium;2-dodecylbenzenesulfonic acid?
The canonical SMILES for cadmium;2-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Cd].
What is the InChIKey of cadmium;2-dodecylbenzenesulfonic acid?
The InChIKey is GJPBOMPCXOKYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.Cd/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);.
What are the key properties of cadmium;2-dodecylbenzenesulfonic acid?
cadmium;2-dodecylbenzenesulfonic acid has a molecular weight of 438.91 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium;2-dodecylbenzenesulfonic acid is sourced from PubChem (CID 88779512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).