sodium 4-pentadecan-8-ylbenzenesulfonate

C21H35NaO3S — CID 100958990

IUPACsodium 4-pentadecan-8-ylbenzenesulfonate
SMILESCCCCCCCC(CCCCCCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H36O3S.Na/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2)20-15-17-21(18-16-20)25(22,23)24;/h15-19H,3-14H2,1-2H3,(H,22,23,24);/q;+1/p-1
InChIKeyGWNUUIQFRUTJRF-UHFFFAOYSA-M
MW390.57 g/mol
LogP3.40
Rot. Bonds14

About sodium 4-pentadecan-8-ylbenzenesulfonate

sodium 4-pentadecan-8-ylbenzenesulfonate (PubChem CID 100958990) has the molecular formula C21H35NaO3S and a molecular weight of 390.57 g/mol. Its IUPAC name is sodium 4-pentadecan-8-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-pentadecan-8-ylbenzenesulfonate
PubChem CID100958990
Molecular FormulaC21H35NaO3S
Molecular Weight390.57 g/mol
Exact Mass390.22
IUPAC Namesodium 4-pentadecan-8-ylbenzenesulfonate
SMILESCCCCCCCC(CCCCCCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H36O3S.Na/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2)20-15-17-21(18-16-20)25(22,23)24;/h15-19H,3-14H2,1-2H3,(H,22,23,24);/q;+1/p-1
InChIKeyGWNUUIQFRUTJRF-UHFFFAOYSA-M
XLogP3.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.40
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-octadecan-7-ylbenzenesulfonate
CID 101426973
sodium 4-docosan-11-ylbenzenesulfonate
CID 101217064
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-pentadecan-8-ylbenzenesulfonate?
The IUPAC name of sodium 4-pentadecan-8-ylbenzenesulfonate (CID 100958990) is sodium 4-pentadecan-8-ylbenzenesulfonate.
What is the SMILES notation for sodium 4-pentadecan-8-ylbenzenesulfonate?
The canonical SMILES for sodium 4-pentadecan-8-ylbenzenesulfonate is CCCCCCCC(CCCCCCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-pentadecan-8-ylbenzenesulfonate?
The InChIKey is GWNUUIQFRUTJRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36O3S.Na/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2)20-15-17-21(18-16-20)25(22,23)24;/h15-19H,3-14H2,1-2H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 4-pentadecan-8-ylbenzenesulfonate?
sodium 4-pentadecan-8-ylbenzenesulfonate has a molecular weight of 390.57 g/mol, XLogP of 3.40, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-pentadecan-8-ylbenzenesulfonate is sourced from PubChem (CID 100958990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).