docosane-11-sulfonic acid

C22H46O3S — CID 175254897

IUPACdocosane-11-sulfonic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C22H46O3S/c1-3-5-7-9-11-13-15-17-19-21-22(26(23,24)25)20-18-16-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,23,24,25)
InChIKeyARPZQCVVXDIDBD-UHFFFAOYSA-N
MW390.67 g/mol
LogP7.69
Rot. Bonds20

About docosane-11-sulfonic acid

docosane-11-sulfonic acid (PubChem CID 175254897) has the molecular formula C22H46O3S and a molecular weight of 390.67 g/mol. Its IUPAC name is docosane-11-sulfonic acid.

Molecular Properties

Compound Namedocosane-11-sulfonic acid
PubChem CID175254897
Molecular FormulaC22H46O3S
Molecular Weight390.67 g/mol
Exact Mass390.32
IUPAC Namedocosane-11-sulfonic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C22H46O3S/c1-3-5-7-9-11-13-15-17-19-21-22(26(23,24)25)20-18-16-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,23,24,25)
InChIKeyARPZQCVVXDIDBD-UHFFFAOYSA-N
XLogP7.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.67
LogP ≤ 57.69
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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Frequently Asked Questions

What is the IUPAC name of docosane-11-sulfonic acid?
The IUPAC name of docosane-11-sulfonic acid (CID 175254897) is docosane-11-sulfonic acid.
What is the SMILES notation for docosane-11-sulfonic acid?
The canonical SMILES for docosane-11-sulfonic acid is CCCCCCCCCCCC(CCCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of docosane-11-sulfonic acid?
The InChIKey is ARPZQCVVXDIDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O3S/c1-3-5-7-9-11-13-15-17-19-21-22(26(23,24)25)20-18-16-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,23,24,25).
What are the key properties of docosane-11-sulfonic acid?
docosane-11-sulfonic acid has a molecular weight of 390.67 g/mol, XLogP of 7.69, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosane-11-sulfonic acid is sourced from PubChem (CID 175254897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).