2-[12-(octylamino)dodecyl]benzenesulfonic acid

C26H47NO3S — CID 71371214

IUPAC2-[12-(octylamino)dodecyl]benzenesulfonic acid
SMILESCCCCCCCCNCCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C26H47NO3S/c1-2-3-4-5-13-18-23-27-24-19-14-11-9-7-6-8-10-12-15-20-25-21-16-17-22-26(25)31(28,29)30/h16-17,21-22,27H,2-15,18-20,23-24H2,1H3,(H,28,29,30)
InChIKeyWZLGDIBAJPTFRY-UHFFFAOYSA-N
MW453.73 g/mol
LogP7.33
Rot. Bonds21

About 2-[12-(octylamino)dodecyl]benzenesulfonic acid

2-[12-(octylamino)dodecyl]benzenesulfonic acid (PubChem CID 71371214) has the molecular formula C26H47NO3S and a molecular weight of 453.73 g/mol. Its IUPAC name is 2-[12-(octylamino)dodecyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[12-(octylamino)dodecyl]benzenesulfonic acid
PubChem CID71371214
Molecular FormulaC26H47NO3S
Molecular Weight453.73 g/mol
Exact Mass453.33
IUPAC Name2-[12-(octylamino)dodecyl]benzenesulfonic acid
SMILESCCCCCCCCNCCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C26H47NO3S/c1-2-3-4-5-13-18-23-27-24-19-14-11-9-7-6-8-10-12-15-20-25-21-16-17-22-26(25)31(28,29)30/h16-17,21-22,27H,2-15,18-20,23-24H2,1H3,(H,28,29,30)
InChIKeyWZLGDIBAJPTFRY-UHFFFAOYSA-N
XLogP7.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.73
LogP ≤ 57.33
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'}

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Related Compounds

lithium 2-dodecylbenzenesulfonic acid
CID 22564411
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
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840
2-hexylbenzenesulfonic acid;tetrabutylphosphanium
CID 118451429

Frequently Asked Questions

What is the IUPAC name of 2-[12-(octylamino)dodecyl]benzenesulfonic acid?
The IUPAC name of 2-[12-(octylamino)dodecyl]benzenesulfonic acid (CID 71371214) is 2-[12-(octylamino)dodecyl]benzenesulfonic acid.
What is the SMILES notation for 2-[12-(octylamino)dodecyl]benzenesulfonic acid?
The canonical SMILES for 2-[12-(octylamino)dodecyl]benzenesulfonic acid is CCCCCCCCNCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[12-(octylamino)dodecyl]benzenesulfonic acid?
The InChIKey is WZLGDIBAJPTFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO3S/c1-2-3-4-5-13-18-23-27-24-19-14-11-9-7-6-8-10-12-15-20-25-21-16-17-22-26(25)31(28,29)30/h16-17,21-22,27H,2-15,18-20,23-24H2,1H3,(H,28,29,30).
What are the key properties of 2-[12-(octylamino)dodecyl]benzenesulfonic acid?
2-[12-(octylamino)dodecyl]benzenesulfonic acid has a molecular weight of 453.73 g/mol, XLogP of 7.33, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(octylamino)dodecyl]benzenesulfonic acid is sourced from PubChem (CID 71371214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).