sodium;benzenesulfonic acid;hexadecane

C22H39NaO3S — CID 155229592

IUPACsodium;benzenesulfonic acid;hexadecane
SMILESO=S(=O)(O)c1ccccc1.[CH2-]CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C16H33.C6H6O3S.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;/h1,3-16H2,2H3;1-5H,(H,7,8,9);/q-1;;+1
InChIKeyFMLUBRRHRDZVIW-UHFFFAOYSA-N
MW406.61 g/mol
LogP4.24
Rot. Bonds14

About sodium;benzenesulfonic acid;hexadecane

sodium;benzenesulfonic acid;hexadecane (PubChem CID 155229592) has the molecular formula C22H39NaO3S and a molecular weight of 406.61 g/mol. Its IUPAC name is sodium;benzenesulfonic acid;hexadecane.

Molecular Properties

Compound Namesodium;benzenesulfonic acid;hexadecane
PubChem CID155229592
Molecular FormulaC22H39NaO3S
Molecular Weight406.61 g/mol
Exact Mass406.25
IUPAC Namesodium;benzenesulfonic acid;hexadecane
SMILESO=S(=O)(O)c1ccccc1.[CH2-]CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C16H33.C6H6O3S.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;/h1,3-16H2,2H3;1-5H,(H,7,8,9);/q-1;;+1
InChIKeyFMLUBRRHRDZVIW-UHFFFAOYSA-N
XLogP4.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonic acid;hexadecane?
The IUPAC name of sodium;benzenesulfonic acid;hexadecane (CID 155229592) is sodium;benzenesulfonic acid;hexadecane.
What is the SMILES notation for sodium;benzenesulfonic acid;hexadecane?
The canonical SMILES for sodium;benzenesulfonic acid;hexadecane is O=S(=O)(O)c1ccccc1.[CH2-]CCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;benzenesulfonic acid;hexadecane?
The InChIKey is FMLUBRRHRDZVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33.C6H6O3S.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;/h1,3-16H2,2H3;1-5H,(H,7,8,9);/q-1;;+1.
What are the key properties of sodium;benzenesulfonic acid;hexadecane?
sodium;benzenesulfonic acid;hexadecane has a molecular weight of 406.61 g/mol, XLogP of 4.24, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonic acid;hexadecane is sourced from PubChem (CID 155229592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).