sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate

C10H19NaO4S — CID 23695312

IUPACsodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate
SMILESCC(C)=CCCC(C)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H20O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h5,9-11H,4,6-7H2,1-3H3,(H,12,13,14);/q;+1/p-1
InChIKeyAOTGIENKPBLGMC-UHFFFAOYSA-M
MW258.31 g/mol
LogP-1.37
Rot. Bonds6

About sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate

sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate (PubChem CID 23695312) has the molecular formula C10H19NaO4S and a molecular weight of 258.31 g/mol. Its IUPAC name is sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate
PubChem CID23695312
Molecular FormulaC10H19NaO4S
Molecular Weight258.31 g/mol
Exact Mass258.09
IUPAC Namesodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate
SMILESCC(C)=CCCC(C)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H20O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h5,9-11H,4,6-7H2,1-3H3,(H,12,13,14);/q;+1/p-1
InChIKeyAOTGIENKPBLGMC-UHFFFAOYSA-M
XLogP-1.37
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-3,7-dimethyloct-6-ene-1-sulfonate?
The IUPAC name of sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate (CID 23695312) is sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate?
The canonical SMILES for sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate is CC(C)=CCCC(C)CC(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate?
The InChIKey is AOTGIENKPBLGMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h5,9-11H,4,6-7H2,1-3H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate?
sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate has a molecular weight of 258.31 g/mol, XLogP of -1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonate is sourced from PubChem (CID 23695312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).