lithium 2-dodecylbenzenesulfonic acid

C18H30LiO3S+ — CID 22564411

IUPAClithium 2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Li+]
InChIInChI=1S/C18H30O3S.Li/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);/q;+1
InChIKeyIRDCEJVOXCGYAV-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.40
Rot. Bonds12

About lithium 2-dodecylbenzenesulfonic acid

lithium 2-dodecylbenzenesulfonic acid (PubChem CID 22564411) has the molecular formula C18H30LiO3S+ and a molecular weight of 333.44 g/mol. Its IUPAC name is lithium 2-dodecylbenzenesulfonic acid.

Molecular Properties

Compound Namelithium 2-dodecylbenzenesulfonic acid
PubChem CID22564411
Molecular FormulaC18H30LiO3S+
Molecular Weight333.44 g/mol
Exact Mass333.21
IUPAC Namelithium 2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Li+]
InChIInChI=1S/C18H30O3S.Li/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);/q;+1
InChIKeyIRDCEJVOXCGYAV-UHFFFAOYSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.40
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

2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
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
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
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 lithium 2-dodecylbenzenesulfonic acid?
The IUPAC name of lithium 2-dodecylbenzenesulfonic acid (CID 22564411) is lithium 2-dodecylbenzenesulfonic acid.
What is the SMILES notation for lithium 2-dodecylbenzenesulfonic acid?
The canonical SMILES for lithium 2-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Li+].
What is the InChIKey of lithium 2-dodecylbenzenesulfonic acid?
The InChIKey is IRDCEJVOXCGYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.Li/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);/q;+1.
What are the key properties of lithium 2-dodecylbenzenesulfonic acid?
lithium 2-dodecylbenzenesulfonic acid has a molecular weight of 333.44 g/mol, XLogP of 2.40, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-dodecylbenzenesulfonic acid is sourced from PubChem (CID 22564411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).