sodium 2-decylbenzenesulfonic acid

C16H26NaO3S+ — CID 23072893

IUPACsodium 2-decylbenzenesulfonic acid
SMILESCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C16H26O3S.Na/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19;/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19);/q;+1
InChIKeyAJVIQNYVMGYYOL-UHFFFAOYSA-N
MW321.44 g/mol
LogP1.62
Rot. Bonds10

About sodium 2-decylbenzenesulfonic acid

sodium 2-decylbenzenesulfonic acid (PubChem CID 23072893) has the molecular formula C16H26NaO3S+ and a molecular weight of 321.44 g/mol. Its IUPAC name is sodium 2-decylbenzenesulfonic acid.

Molecular Properties

Compound Namesodium 2-decylbenzenesulfonic acid
PubChem CID23072893
Molecular FormulaC16H26NaO3S+
Molecular Weight321.44 g/mol
Exact Mass321.15
IUPAC Namesodium 2-decylbenzenesulfonic acid
SMILESCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C16H26O3S.Na/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19;/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19);/q;+1
InChIKeyAJVIQNYVMGYYOL-UHFFFAOYSA-N
XLogP1.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.62
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

sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
2-docosylbenzenesulfonic acid
CID 14818387
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
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 sodium 2-decylbenzenesulfonic acid?
The IUPAC name of sodium 2-decylbenzenesulfonic acid (CID 23072893) is sodium 2-decylbenzenesulfonic acid.
What is the SMILES notation for sodium 2-decylbenzenesulfonic acid?
The canonical SMILES for sodium 2-decylbenzenesulfonic acid is CCCCCCCCCCc1ccccc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-decylbenzenesulfonic acid?
The InChIKey is AJVIQNYVMGYYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S.Na/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19;/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19);/q;+1.
What are the key properties of sodium 2-decylbenzenesulfonic acid?
sodium 2-decylbenzenesulfonic acid has a molecular weight of 321.44 g/mol, XLogP of 1.62, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-decylbenzenesulfonic acid is sourced from PubChem (CID 23072893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).