sodium 4-dodec-11-en-6-ylbenzenesulfonate

C18H27NaO3S — CID 101371270

IUPACsodium 4-dodec-11-en-6-ylbenzenesulfonate
SMILESC=CCCCCC(CCCCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H28O3S.Na/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21;/h3,12-16H,1,4-11H2,2H3,(H,19,20,21);/q;+1/p-1
InChIKeyQCIFQPHYWJYIBD-UHFFFAOYSA-M
MW346.47 g/mol
LogP2.01
Rot. Bonds11

About sodium 4-dodec-11-en-6-ylbenzenesulfonate

sodium 4-dodec-11-en-6-ylbenzenesulfonate (PubChem CID 101371270) has the molecular formula C18H27NaO3S and a molecular weight of 346.47 g/mol. Its IUPAC name is sodium 4-dodec-11-en-6-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-dodec-11-en-6-ylbenzenesulfonate
PubChem CID101371270
Molecular FormulaC18H27NaO3S
Molecular Weight346.47 g/mol
Exact Mass346.16
IUPAC Namesodium 4-dodec-11-en-6-ylbenzenesulfonate
SMILESC=CCCCCC(CCCCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H28O3S.Na/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21;/h3,12-16H,1,4-11H2,2H3,(H,19,20,21);/q;+1/p-1
InChIKeyQCIFQPHYWJYIBD-UHFFFAOYSA-M
XLogP2.01
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-hexadecan-4-ylbenzenesulfonate
CID 164851731
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
tetradec-13-en-7-ylbenzene
CID 140694824
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-dodec-1-en-5-ylbenzaldehyde
CID 142767479

Frequently Asked Questions

What is the IUPAC name of sodium 4-dodec-11-en-6-ylbenzenesulfonate?
The IUPAC name of sodium 4-dodec-11-en-6-ylbenzenesulfonate (CID 101371270) is sodium 4-dodec-11-en-6-ylbenzenesulfonate.
What is the SMILES notation for sodium 4-dodec-11-en-6-ylbenzenesulfonate?
The canonical SMILES for sodium 4-dodec-11-en-6-ylbenzenesulfonate is C=CCCCCC(CCCCC)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-dodec-11-en-6-ylbenzenesulfonate?
The InChIKey is QCIFQPHYWJYIBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28O3S.Na/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21;/h3,12-16H,1,4-11H2,2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4-dodec-11-en-6-ylbenzenesulfonate?
sodium 4-dodec-11-en-6-ylbenzenesulfonate has a molecular weight of 346.47 g/mol, XLogP of 2.01, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-dodec-11-en-6-ylbenzenesulfonate is sourced from PubChem (CID 101371270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).