sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate

C8H15NaO6S — CID 162453586

IUPACsodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate
SMILESCCC(C)C(=O)OCC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H16O6S.Na/c1-3-6(2)8(10)14-4-7(9)5-15(11,12)13;/h6-7,9H,3-5H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyJORWGCFBXAPTDJ-UHFFFAOYSA-M
MW262.26 g/mol
LogP-3.51
Rot. Bonds6

About sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate

sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate (PubChem CID 162453586) has the molecular formula C8H15NaO6S and a molecular weight of 262.26 g/mol. Its IUPAC name is sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate
PubChem CID162453586
Molecular FormulaC8H15NaO6S
Molecular Weight262.26 g/mol
Exact Mass262.05
IUPAC Namesodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate
SMILESCCC(C)C(=O)OCC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H16O6S.Na/c1-3-6(2)8(10)14-4-7(9)5-15(11,12)13;/h6-7,9H,3-5H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyJORWGCFBXAPTDJ-UHFFFAOYSA-M
XLogP-3.51
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-3.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
CID 131979537
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
[2-hydroxy-3-(methylamino)propyl] 2-methylbutanoate
CID 134215870
potassium 2-hydroxybutane-1-sulfonate
CID 59092896
(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate
CID 134215716
potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 58819367
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate
CID 59439707
2-(2-methylpropoxy)propyl 2-methylbutanoate
CID 174484897
2-propylpentyl 2-methylbutanoate
CID 155014190
2-methyloctyl 2-methylbutanoate
CID 135224852

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate (CID 162453586) is sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate is CCC(C)C(=O)OCC(O)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate?
The InChIKey is JORWGCFBXAPTDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O6S.Na/c1-3-6(2)8(10)14-4-7(9)5-15(11,12)13;/h6-7,9H,3-5H2,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate?
sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate has a molecular weight of 262.26 g/mol, XLogP of -3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate is sourced from PubChem (CID 162453586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).