sodium 4-nonadecan-3-ylbenzenesulfonate

C25H43NaO3S — CID 164851691

IUPACsodium 4-nonadecan-3-ylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C25H44O3S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(4-2)24-19-21-25(22-20-24)29(26,27)28;/h19-23H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyPFXBNNQGCDVUEI-UHFFFAOYSA-M
MW446.67 g/mol
LogP4.96
Rot. Bonds18

About sodium 4-nonadecan-3-ylbenzenesulfonate

sodium 4-nonadecan-3-ylbenzenesulfonate (PubChem CID 164851691) has the molecular formula C25H43NaO3S and a molecular weight of 446.67 g/mol. Its IUPAC name is sodium 4-nonadecan-3-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-nonadecan-3-ylbenzenesulfonate
PubChem CID164851691
Molecular FormulaC25H43NaO3S
Molecular Weight446.67 g/mol
Exact Mass446.28
IUPAC Namesodium 4-nonadecan-3-ylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C25H44O3S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(4-2)24-19-21-25(22-20-24)29(26,27)28;/h19-23H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKeyPFXBNNQGCDVUEI-UHFFFAOYSA-M
XLogP4.96
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.67
LogP ≤ 54.96
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-tetradecan-3-ylbenzenesulfonate
CID 138394823
sodium 4-undecan-3-ylbenzenesulfonate
CID 23707964
sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990
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-decan-2-ylbenzenesulfonate
CID 23691725
sodium 4-dodec-11-en-6-ylbenzenesulfonate
CID 101371270
sodium 4-heptan-4-ylbenzenesulfonate
CID 164851730
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-nonadecan-3-ylbenzenesulfonate?
The IUPAC name of sodium 4-nonadecan-3-ylbenzenesulfonate (CID 164851691) is sodium 4-nonadecan-3-ylbenzenesulfonate.
What is the SMILES notation for sodium 4-nonadecan-3-ylbenzenesulfonate?
The canonical SMILES for sodium 4-nonadecan-3-ylbenzenesulfonate is CCCCCCCCCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-nonadecan-3-ylbenzenesulfonate?
The InChIKey is PFXBNNQGCDVUEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H44O3S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(4-2)24-19-21-25(22-20-24)29(26,27)28;/h19-23H,3-18H2,1-2H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 4-nonadecan-3-ylbenzenesulfonate?
sodium 4-nonadecan-3-ylbenzenesulfonate has a molecular weight of 446.67 g/mol, XLogP of 4.96, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-nonadecan-3-ylbenzenesulfonate is sourced from PubChem (CID 164851691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).