sodium (4R,5R)-5-hydroxyoctane-4-sulfonate

C8H17NaO4S — CID 170849761

IUPACsodium (4R,5R)-5-hydroxyoctane-4-sulfonate
SMILESCCC[C@@H](O)[C@@H](CCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-3-5-7(9)8(6-4-2)13(10,11)12;/h7-9H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1/t7-,8-;/m1./s1
InChIKeyIRUVWWVTLKTTKX-SCLLHFNJSA-M
MW232.28 g/mol
LogP-2.13
Rot. Bonds6

About sodium (4R,5R)-5-hydroxyoctane-4-sulfonate

sodium (4R,5R)-5-hydroxyoctane-4-sulfonate (PubChem CID 170849761) has the molecular formula C8H17NaO4S and a molecular weight of 232.28 g/mol. Its IUPAC name is sodium (4R,5R)-5-hydroxyoctane-4-sulfonate.

Molecular Properties

Compound Namesodium (4R,5R)-5-hydroxyoctane-4-sulfonate
PubChem CID170849761
Molecular FormulaC8H17NaO4S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Namesodium (4R,5R)-5-hydroxyoctane-4-sulfonate
SMILESCCC[C@@H](O)[C@@H](CCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-3-5-7(9)8(6-4-2)13(10,11)12;/h7-9H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1/t7-,8-;/m1./s1
InChIKeyIRUVWWVTLKTTKX-SCLLHFNJSA-M
XLogP-2.13
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (4R,5R)-5-hydroxyoctane-4-sulfonate?
The IUPAC name of sodium (4R,5R)-5-hydroxyoctane-4-sulfonate (CID 170849761) is sodium (4R,5R)-5-hydroxyoctane-4-sulfonate.
What is the SMILES notation for sodium (4R,5R)-5-hydroxyoctane-4-sulfonate?
The canonical SMILES for sodium (4R,5R)-5-hydroxyoctane-4-sulfonate is CCC[C@@H](O)[C@@H](CCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (4R,5R)-5-hydroxyoctane-4-sulfonate?
The InChIKey is IRUVWWVTLKTTKX-SCLLHFNJSA-M. The full InChI is InChI=1S/C8H18O4S.Na/c1-3-5-7(9)8(6-4-2)13(10,11)12;/h7-9H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1/t7-,8-;/m1./s1.
What are the key properties of sodium (4R,5R)-5-hydroxyoctane-4-sulfonate?
sodium (4R,5R)-5-hydroxyoctane-4-sulfonate has a molecular weight of 232.28 g/mol, XLogP of -2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4R,5R)-5-hydroxyoctane-4-sulfonate is sourced from PubChem (CID 170849761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).