sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate

C9H19NaO5S — CID 23668624

IUPACsodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate
SMILESCC(C)CC(C)OCC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H20O5S.Na/c1-7(2)4-8(3)14-5-9(10)6-15(11,12)13;/h7-10H,4-6H2,1-3H3,(H,11,12,13);/q;+1/p-1
InChIKeyKHQLEULGTHCUGT-UHFFFAOYSA-M
MW262.30 g/mol
LogP-2.65
Rot. Bonds7

About sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate

sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate (PubChem CID 23668624) has the molecular formula C9H19NaO5S and a molecular weight of 262.30 g/mol. Its IUPAC name is sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate
PubChem CID23668624
Molecular FormulaC9H19NaO5S
Molecular Weight262.30 g/mol
Exact Mass262.09
IUPAC Namesodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate
SMILESCC(C)CC(C)OCC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H20O5S.Na/c1-7(2)4-8(3)14-5-9(10)6-15(11,12)13;/h7-10H,4-6H2,1-3H3,(H,11,12,13);/q;+1/p-1
InChIKeyKHQLEULGTHCUGT-UHFFFAOYSA-M
XLogP-2.65
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-2.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate (CID 23668624) is sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate is CC(C)CC(C)OCC(O)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate?
The InChIKey is KHQLEULGTHCUGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20O5S.Na/c1-7(2)4-8(3)14-5-9(10)6-15(11,12)13;/h7-10H,4-6H2,1-3H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate?
sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate has a molecular weight of 262.30 g/mol, XLogP of -2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonate is sourced from PubChem (CID 23668624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).