sodium 4-docosan-11-ylbenzenesulfonate

C28H49NaO3S — CID 101217064

IUPACsodium 4-docosan-11-ylbenzenesulfonate
SMILESCCCCCCCCCCCC(CCCCCCCCCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C28H50O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-26(20-18-16-14-12-10-8-6-4-2)27-22-24-28(25-23-27)32(29,30)31;/h22-26H,3-21H2,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeyFZASSWLOYMASQX-UHFFFAOYSA-M
MW488.75 g/mol
LogP6.13
Rot. Bonds21

About sodium 4-docosan-11-ylbenzenesulfonate

sodium 4-docosan-11-ylbenzenesulfonate (PubChem CID 101217064) has the molecular formula C28H49NaO3S and a molecular weight of 488.75 g/mol. Its IUPAC name is sodium 4-docosan-11-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-docosan-11-ylbenzenesulfonate
PubChem CID101217064
Molecular FormulaC28H49NaO3S
Molecular Weight488.75 g/mol
Exact Mass488.33
IUPAC Namesodium 4-docosan-11-ylbenzenesulfonate
SMILESCCCCCCCCCCCC(CCCCCCCCCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C28H50O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-26(20-18-16-14-12-10-8-6-4-2)27-22-24-28(25-23-27)32(29,30)31;/h22-26H,3-21H2,1-2H3,(H,29,30,31);/q;+1/p-1
InChIKeyFZASSWLOYMASQX-UHFFFAOYSA-M
XLogP6.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 56.13
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-hexadecan-4-ylbenzenesulfonate
CID 164851731
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-dodec-11-en-6-ylbenzenesulfonate
CID 101371270
sodium 4-heptan-4-ylbenzenesulfonate
CID 164851730
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-docosan-11-ylbenzenesulfonate?
The IUPAC name of sodium 4-docosan-11-ylbenzenesulfonate (CID 101217064) is sodium 4-docosan-11-ylbenzenesulfonate.
What is the SMILES notation for sodium 4-docosan-11-ylbenzenesulfonate?
The canonical SMILES for sodium 4-docosan-11-ylbenzenesulfonate is CCCCCCCCCCCC(CCCCCCCCCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-docosan-11-ylbenzenesulfonate?
The InChIKey is FZASSWLOYMASQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H50O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-26(20-18-16-14-12-10-8-6-4-2)27-22-24-28(25-23-27)32(29,30)31;/h22-26H,3-21H2,1-2H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 4-docosan-11-ylbenzenesulfonate?
sodium 4-docosan-11-ylbenzenesulfonate has a molecular weight of 488.75 g/mol, XLogP of 6.13, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-docosan-11-ylbenzenesulfonate is sourced from PubChem (CID 101217064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).