sodium;benzenesulfonic acid;ethanol;hexadecane

C24H45NaO4S — CID 158304342

IUPACsodium;benzenesulfonic acid;ethanol;hexadecane
SMILESCCO.O=S(=O)(O)c1ccccc1.[CH2-]CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C16H33.C6H6O3S.C2H6O.Na/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;1-2-3;/h1,3-16H2,2H3;1-5H,(H,7,8,9);3H,2H2,1H3;/q-1;;;+1
InChIKeyWJWURIZZLVGSGX-UHFFFAOYSA-N
MW452.68 g/mol
LogP4.24
Rot. Bonds14

About sodium;benzenesulfonic acid;ethanol;hexadecane

sodium;benzenesulfonic acid;ethanol;hexadecane (PubChem CID 158304342) has the molecular formula C24H45NaO4S and a molecular weight of 452.68 g/mol. Its IUPAC name is sodium;benzenesulfonic acid;ethanol;hexadecane.

Molecular Properties

Compound Namesodium;benzenesulfonic acid;ethanol;hexadecane
PubChem CID158304342
Molecular FormulaC24H45NaO4S
Molecular Weight452.68 g/mol
Exact Mass452.29
IUPAC Namesodium;benzenesulfonic acid;ethanol;hexadecane
SMILESCCO.O=S(=O)(O)c1ccccc1.[CH2-]CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C16H33.C6H6O3S.C2H6O.Na/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;1-2-3;/h1,3-16H2,2H3;1-5H,(H,7,8,9);3H,2H2,1H3;/q-1;;;+1
InChIKeyWJWURIZZLVGSGX-UHFFFAOYSA-N
XLogP4.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;benzenesulfonic acid;ethanol;hexadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;benzenesulfonic acid;hexadecane
CID 155229592
benzenesulfonic acid;nonane
CID 158294552
benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane
CID 87804292
4-aminobenzenesulfonic acid;benzenesulfonic acid;bis(dodecane);oxotitanium(2+)
CID 87738390
benzenesulfonic acid;butan-1-ol
CID 174774031
benzenesulfonic acid;octan-1-amine
CID 174942315
sodium;dodecane;phenylphosphane;sulfuric acid
CID 174628793
sodium;benzenesulfonic acid;nonanoate
CID 175280756
sodium;benzenesulfonic acid;dodec-1-ene
CID 87233475
benzenesulfonic acid;methyl(trioctyl)azanium
CID 87092563
sodium;naphthalene-1-sulfonic acid;nonane
CID 159063817
benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane
CID 91521840

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonic acid;ethanol;hexadecane?
The IUPAC name of sodium;benzenesulfonic acid;ethanol;hexadecane (CID 158304342) is sodium;benzenesulfonic acid;ethanol;hexadecane.
What is the SMILES notation for sodium;benzenesulfonic acid;ethanol;hexadecane?
The canonical SMILES for sodium;benzenesulfonic acid;ethanol;hexadecane is CCO.O=S(=O)(O)c1ccccc1.[CH2-]CCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;benzenesulfonic acid;ethanol;hexadecane?
The InChIKey is WJWURIZZLVGSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33.C6H6O3S.C2H6O.Na/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;1-2-3;/h1,3-16H2,2H3;1-5H,(H,7,8,9);3H,2H2,1H3;/q-1;;;+1.
What are the key properties of sodium;benzenesulfonic acid;ethanol;hexadecane?
sodium;benzenesulfonic acid;ethanol;hexadecane has a molecular weight of 452.68 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonic acid;ethanol;hexadecane is sourced from PubChem (CID 158304342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).