sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid

C10H21NaO4S — CID 175357894

IUPACsodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid
SMILESCC(C)=CCCC(C)CC(O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H20O4S.Na.H/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;-1
InChIKeyRHAZQJCEWBFWDB-UHFFFAOYSA-N
MW260.33 g/mol
LogP-0.92
Rot. Bonds6

About sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid

sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid (PubChem CID 175357894) has the molecular formula C10H21NaO4S and a molecular weight of 260.33 g/mol. Its IUPAC name is sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid
PubChem CID175357894
Molecular FormulaC10H21NaO4S
Molecular Weight260.33 g/mol
Exact Mass260.11
IUPAC Namesodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid
SMILESCC(C)=CCCC(C)CC(O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H20O4S.Na.H/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;-1
InChIKeyRHAZQJCEWBFWDB-UHFFFAOYSA-N
XLogP-0.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid?
The IUPAC name of sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid (CID 175357894) is sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid?
The canonical SMILES for sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid is CC(C)=CCCC(C)CC(O)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid?
The InChIKey is RHAZQJCEWBFWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S.Na.H/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;-1.
What are the key properties of sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid?
sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid has a molecular weight of 260.33 g/mol, XLogP of -0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid is sourced from PubChem (CID 175357894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).