sodium;benzenesulfonic acid;dodec-1-ene

C18H29NaO3S — CID 87233475

IUPACsodium;benzenesulfonic acid;dodec-1-ene
SMILESC=CCCCCCCCCC[CH2-].O=S(=O)(O)c1ccccc1.[Na+]
InChIInChI=1S/C12H23.C6H6O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;/h3H,1-2,4-12H2;1-5H,(H,7,8,9);/q-1;;+1
InChIKeyNYCNXJPAFIAWQW-UHFFFAOYSA-N
MW348.48 g/mol
LogP2.45
Rot. Bonds10

About sodium;benzenesulfonic acid;dodec-1-ene

sodium;benzenesulfonic acid;dodec-1-ene (PubChem CID 87233475) has the molecular formula C18H29NaO3S and a molecular weight of 348.48 g/mol. Its IUPAC name is sodium;benzenesulfonic acid;dodec-1-ene.

Molecular Properties

Compound Namesodium;benzenesulfonic acid;dodec-1-ene
PubChem CID87233475
Molecular FormulaC18H29NaO3S
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Namesodium;benzenesulfonic acid;dodec-1-ene
SMILESC=CCCCCCCCCC[CH2-].O=S(=O)(O)c1ccccc1.[Na+]
InChIInChI=1S/C12H23.C6H6O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;/h3H,1-2,4-12H2;1-5H,(H,7,8,9);/q-1;;+1
InChIKeyNYCNXJPAFIAWQW-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonic acid;dodec-1-ene?
The IUPAC name of sodium;benzenesulfonic acid;dodec-1-ene (CID 87233475) is sodium;benzenesulfonic acid;dodec-1-ene.
What is the SMILES notation for sodium;benzenesulfonic acid;dodec-1-ene?
The canonical SMILES for sodium;benzenesulfonic acid;dodec-1-ene is C=CCCCCCCCCC[CH2-].O=S(=O)(O)c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenesulfonic acid;dodec-1-ene?
The InChIKey is NYCNXJPAFIAWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23.C6H6O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;/h3H,1-2,4-12H2;1-5H,(H,7,8,9);/q-1;;+1.
What are the key properties of sodium;benzenesulfonic acid;dodec-1-ene?
sodium;benzenesulfonic acid;dodec-1-ene has a molecular weight of 348.48 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonic acid;dodec-1-ene is sourced from PubChem (CID 87233475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).