sodium 1-hydroxynonane-2-sulfonate

C9H19NaO4S — CID 87070000

IUPACsodium 1-hydroxynonane-2-sulfonate
SMILESCCCCCCCC(CO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H20O4S.Na/c1-2-3-4-5-6-7-9(8-10)14(11,12)13;/h9-10H,2-8H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyJFLVXQSWZJVSCU-UHFFFAOYSA-M
MW246.30 g/mol
LogP-1.74
Rot. Bonds8

About sodium 1-hydroxynonane-2-sulfonate

sodium 1-hydroxynonane-2-sulfonate (PubChem CID 87070000) has the molecular formula C9H19NaO4S and a molecular weight of 246.30 g/mol. Its IUPAC name is sodium 1-hydroxynonane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxynonane-2-sulfonate
PubChem CID87070000
Molecular FormulaC9H19NaO4S
Molecular Weight246.30 g/mol
Exact Mass246.09
IUPAC Namesodium 1-hydroxynonane-2-sulfonate
SMILESCCCCCCCC(CO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H20O4S.Na/c1-2-3-4-5-6-7-9(8-10)14(11,12)13;/h9-10H,2-8H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyJFLVXQSWZJVSCU-UHFFFAOYSA-M
XLogP-1.74
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 5-1.74
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 1-hydroxynonane-2-sulfonate?
The IUPAC name of sodium 1-hydroxynonane-2-sulfonate (CID 87070000) is sodium 1-hydroxynonane-2-sulfonate.
What is the SMILES notation for sodium 1-hydroxynonane-2-sulfonate?
The canonical SMILES for sodium 1-hydroxynonane-2-sulfonate is CCCCCCCC(CO)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxynonane-2-sulfonate?
The InChIKey is JFLVXQSWZJVSCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20O4S.Na/c1-2-3-4-5-6-7-9(8-10)14(11,12)13;/h9-10H,2-8H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 1-hydroxynonane-2-sulfonate?
sodium 1-hydroxynonane-2-sulfonate has a molecular weight of 246.30 g/mol, XLogP of -1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxynonane-2-sulfonate is sourced from PubChem (CID 87070000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).