sodium 8-hydroxyoctane-1-sulfonate

C8H17NaO4S — CID 87381152

IUPACsodium 8-hydroxyoctane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCCCO.[Na+]
InChIInChI=1S/C8H18O4S.Na/c9-7-5-3-1-2-4-6-8-13(10,11)12;/h9H,1-8H2,(H,10,11,12);/q;+1/p-1
InChIKeyGQEWTEKCGHFEOM-UHFFFAOYSA-M
MW232.28 g/mol
LogP-2.13
Rot. Bonds8

About sodium 8-hydroxyoctane-1-sulfonate

sodium 8-hydroxyoctane-1-sulfonate (PubChem CID 87381152) has the molecular formula C8H17NaO4S and a molecular weight of 232.28 g/mol. Its IUPAC name is sodium 8-hydroxyoctane-1-sulfonate.

Molecular Properties

Compound Namesodium 8-hydroxyoctane-1-sulfonate
PubChem CID87381152
Molecular FormulaC8H17NaO4S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Namesodium 8-hydroxyoctane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCCCO.[Na+]
InChIInChI=1S/C8H18O4S.Na/c9-7-5-3-1-2-4-6-8-13(10,11)12;/h9H,1-8H2,(H,10,11,12);/q;+1/p-1
InChIKeyGQEWTEKCGHFEOM-UHFFFAOYSA-M
XLogP-2.13
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-2.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 8-hydroxyoctane-1-sulfonate?
The IUPAC name of sodium 8-hydroxyoctane-1-sulfonate (CID 87381152) is sodium 8-hydroxyoctane-1-sulfonate.
What is the SMILES notation for sodium 8-hydroxyoctane-1-sulfonate?
The canonical SMILES for sodium 8-hydroxyoctane-1-sulfonate is O=S(=O)([O-])CCCCCCCCO.[Na+].
What is the InChIKey of sodium 8-hydroxyoctane-1-sulfonate?
The InChIKey is GQEWTEKCGHFEOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S.Na/c9-7-5-3-1-2-4-6-8-13(10,11)12;/h9H,1-8H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 8-hydroxyoctane-1-sulfonate?
sodium 8-hydroxyoctane-1-sulfonate has a molecular weight of 232.28 g/mol, XLogP of -2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-hydroxyoctane-1-sulfonate is sourced from PubChem (CID 87381152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).