2-dodecylbenzenesulfonic acid;gadolinium

C18H30GdO3S — CID 174982312

IUPAC2-dodecylbenzenesulfonic acid;gadolinium
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Gd]
InChIInChI=1S/C18H30O3S.Gd/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);
InChIKeyWCZDIGLYBMOKLG-UHFFFAOYSA-N
MW483.75 g/mol
LogP5.40
Rot. Bonds12

About 2-dodecylbenzenesulfonic acid;gadolinium

2-dodecylbenzenesulfonic acid;gadolinium (PubChem CID 174982312) has the molecular formula C18H30GdO3S and a molecular weight of 483.75 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonic acid;gadolinium.

Molecular Properties

Compound Name2-dodecylbenzenesulfonic acid;gadolinium
PubChem CID174982312
Molecular FormulaC18H30GdO3S
Molecular Weight483.75 g/mol
Exact Mass484.12
IUPAC Name2-dodecylbenzenesulfonic acid;gadolinium
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Gd]
InChIInChI=1S/C18H30O3S.Gd/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);
InChIKeyWCZDIGLYBMOKLG-UHFFFAOYSA-N
XLogP5.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.75
LogP ≤ 55.40
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

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sodium 2-decylbenzenesulfonic acid
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sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-[12-(octylamino)dodecyl]benzenesulfonic acid
CID 71371214
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CID 173294193

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenesulfonic acid;gadolinium?
The IUPAC name of 2-dodecylbenzenesulfonic acid;gadolinium (CID 174982312) is 2-dodecylbenzenesulfonic acid;gadolinium.
What is the SMILES notation for 2-dodecylbenzenesulfonic acid;gadolinium?
The canonical SMILES for 2-dodecylbenzenesulfonic acid;gadolinium is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Gd].
What is the InChIKey of 2-dodecylbenzenesulfonic acid;gadolinium?
The InChIKey is WCZDIGLYBMOKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.Gd/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 2-dodecylbenzenesulfonic acid;gadolinium?
2-dodecylbenzenesulfonic acid;gadolinium has a molecular weight of 483.75 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfonic acid;gadolinium is sourced from PubChem (CID 174982312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).