2-docosylbenzenesulfonic acid

C28H50O3S — CID 14818387

IUPAC2-docosylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C28H50O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26-28(27)32(29,30)31/h22-23,25-26H,2-21,24H2,1H3,(H,29,30,31)
InChIKeyBSNANZJDRITJRO-UHFFFAOYSA-N
MW466.77 g/mol
LogP9.30
Rot. Bonds22

About 2-docosylbenzenesulfonic acid

2-docosylbenzenesulfonic acid (PubChem CID 14818387) has the molecular formula C28H50O3S and a molecular weight of 466.77 g/mol. Its IUPAC name is 2-docosylbenzenesulfonic acid.

Molecular Properties

Compound Name2-docosylbenzenesulfonic acid
PubChem CID14818387
Molecular FormulaC28H50O3S
Molecular Weight466.77 g/mol
Exact Mass466.35
IUPAC Name2-docosylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C28H50O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26-28(27)32(29,30)31/h22-23,25-26H,2-21,24H2,1H3,(H,29,30,31)
InChIKeyBSNANZJDRITJRO-UHFFFAOYSA-N
XLogP9.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.77
LogP ≤ 59.30
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

lithium 2-dodecylbenzenesulfonic acid
CID 22564411
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
2-dodecylbenzenesulfonic acid;methane
CID 160798835
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
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 2-docosylbenzenesulfonic acid?
The IUPAC name of 2-docosylbenzenesulfonic acid (CID 14818387) is 2-docosylbenzenesulfonic acid.
What is the SMILES notation for 2-docosylbenzenesulfonic acid?
The canonical SMILES for 2-docosylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-docosylbenzenesulfonic acid?
The InChIKey is BSNANZJDRITJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26-28(27)32(29,30)31/h22-23,25-26H,2-21,24H2,1H3,(H,29,30,31).
What are the key properties of 2-docosylbenzenesulfonic acid?
2-docosylbenzenesulfonic acid has a molecular weight of 466.77 g/mol, XLogP of 9.30, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docosylbenzenesulfonic acid is sourced from PubChem (CID 14818387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).