sodium 4-hexadecan-4-ylbenzenesulfonate

C22H37NaO3S — CID 164851731

IUPACsodium 4-hexadecan-4-ylbenzenesulfonate
SMILESCCCCCCCCCCCCC(CCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H38O3S.Na/c1-3-5-6-7-8-9-10-11-12-13-15-20(14-4-2)21-16-18-22(19-17-21)26(23,24)25;/h16-20H,3-15H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyYRYJOCIFNUMDGK-UHFFFAOYSA-M
MW404.59 g/mol
LogP3.79
Rot. Bonds15

About sodium 4-hexadecan-4-ylbenzenesulfonate

sodium 4-hexadecan-4-ylbenzenesulfonate (PubChem CID 164851731) has the molecular formula C22H37NaO3S and a molecular weight of 404.59 g/mol. Its IUPAC name is sodium 4-hexadecan-4-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-hexadecan-4-ylbenzenesulfonate
PubChem CID164851731
Molecular FormulaC22H37NaO3S
Molecular Weight404.59 g/mol
Exact Mass404.24
IUPAC Namesodium 4-hexadecan-4-ylbenzenesulfonate
SMILESCCCCCCCCCCCCC(CCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H38O3S.Na/c1-3-5-6-7-8-9-10-11-12-13-15-20(14-4-2)21-16-18-22(19-17-21)26(23,24)25;/h16-20H,3-15H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyYRYJOCIFNUMDGK-UHFFFAOYSA-M
XLogP3.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
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

sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990
sodium 4-octadecan-7-ylbenzenesulfonate
CID 101426973
sodium 4-docosan-11-ylbenzenesulfonate
CID 101217064
4-decan-5-ylbenzenesulfonate
CID 140652920
sodium 4-nonadecan-3-ylbenzenesulfonate
CID 164851691
sodium 4-tetradecan-3-ylbenzenesulfonate
CID 138394823
sodium 4-undecan-3-ylbenzenesulfonate
CID 23707964
sodium 4-heptan-4-ylbenzenesulfonate
CID 164851730
sodium 4-dodec-11-en-6-ylbenzenesulfonate
CID 101371270
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
methyl 4-tridecan-7-ylbenzenesulfonate
CID 14299440

Frequently Asked Questions

What is the IUPAC name of sodium 4-hexadecan-4-ylbenzenesulfonate?
The IUPAC name of sodium 4-hexadecan-4-ylbenzenesulfonate (CID 164851731) is sodium 4-hexadecan-4-ylbenzenesulfonate.
What is the SMILES notation for sodium 4-hexadecan-4-ylbenzenesulfonate?
The canonical SMILES for sodium 4-hexadecan-4-ylbenzenesulfonate is CCCCCCCCCCCCC(CCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-hexadecan-4-ylbenzenesulfonate?
The InChIKey is YRYJOCIFNUMDGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H38O3S.Na/c1-3-5-6-7-8-9-10-11-12-13-15-20(14-4-2)21-16-18-22(19-17-21)26(23,24)25;/h16-20H,3-15H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 4-hexadecan-4-ylbenzenesulfonate?
sodium 4-hexadecan-4-ylbenzenesulfonate has a molecular weight of 404.59 g/mol, XLogP of 3.79, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hexadecan-4-ylbenzenesulfonate is sourced from PubChem (CID 164851731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).