sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate

C15H29NaO4S — CID 24797537

IUPACsodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate
SMILESCC(C)=CCCC(C)CCCCC(C)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H30O4S.Na/c1-12(2)8-7-10-13(3)9-5-6-11-14(4)15(16)20(17,18)19;/h8,13-16H,5-7,9-11H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyRIBXKZCZLGQQLW-UHFFFAOYSA-M
MW328.45 g/mol
LogP0.43
Rot. Bonds10

About sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate

sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate (PubChem CID 24797537) has the molecular formula C15H29NaO4S and a molecular weight of 328.45 g/mol. Its IUPAC name is sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate
PubChem CID24797537
Molecular FormulaC15H29NaO4S
Molecular Weight328.45 g/mol
Exact Mass328.17
IUPAC Namesodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate
SMILESCC(C)=CCCC(C)CCCCC(C)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H30O4S.Na/c1-12(2)8-7-10-13(3)9-5-6-11-14(4)15(16)20(17,18)19;/h8,13-16H,5-7,9-11H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyRIBXKZCZLGQQLW-UHFFFAOYSA-M
XLogP0.43
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate?
The IUPAC name of sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate (CID 24797537) is sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate?
The canonical SMILES for sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate is CC(C)=CCCC(C)CCCCC(C)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate?
The InChIKey is RIBXKZCZLGQQLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30O4S.Na/c1-12(2)8-7-10-13(3)9-5-6-11-14(4)15(16)20(17,18)19;/h8,13-16H,5-7,9-11H2,1-4H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate?
sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate has a molecular weight of 328.45 g/mol, XLogP of 0.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-2,7,11-trimethyldodec-10-ene-1-sulfonate is sourced from PubChem (CID 24797537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).