sodium dodec-1-ene-1-sulfonate

C12H23NaO3S — CID 74086827

IUPACsodium dodec-1-ene-1-sulfonate
SMILESCCCCCCCCCCC=CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H24O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h11-12H,2-10H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyPDAVKVAAXOOLCM-UHFFFAOYSA-M
MW270.37 g/mol
LogP0.58
Rot. Bonds10

About sodium dodec-1-ene-1-sulfonate

sodium dodec-1-ene-1-sulfonate (PubChem CID 74086827) has the molecular formula C12H23NaO3S and a molecular weight of 270.37 g/mol. Its IUPAC name is sodium dodec-1-ene-1-sulfonate.

Molecular Properties

Compound Namesodium dodec-1-ene-1-sulfonate
PubChem CID74086827
Molecular FormulaC12H23NaO3S
Molecular Weight270.37 g/mol
Exact Mass270.13
IUPAC Namesodium dodec-1-ene-1-sulfonate
SMILESCCCCCCCCCCC=CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H24O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h11-12H,2-10H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyPDAVKVAAXOOLCM-UHFFFAOYSA-M
XLogP0.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.58
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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Frequently Asked Questions

What is the IUPAC name of sodium dodec-1-ene-1-sulfonate?
The IUPAC name of sodium dodec-1-ene-1-sulfonate (CID 74086827) is sodium dodec-1-ene-1-sulfonate.
What is the SMILES notation for sodium dodec-1-ene-1-sulfonate?
The canonical SMILES for sodium dodec-1-ene-1-sulfonate is CCCCCCCCCCC=CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium dodec-1-ene-1-sulfonate?
The InChIKey is PDAVKVAAXOOLCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h11-12H,2-10H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium dodec-1-ene-1-sulfonate?
sodium dodec-1-ene-1-sulfonate has a molecular weight of 270.37 g/mol, XLogP of 0.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dodec-1-ene-1-sulfonate is sourced from PubChem (CID 74086827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).