3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium

C20H43NO5S — CID 59773662

IUPAC3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium
SMILESCC(CS(=O)(=O)[O-])C(=O)O.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C4H8O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3(4(5)6)2-10(7,8)9/h5-16H2,1-4H3;3H,2H2,1H3,(H,5,6)(H,7,8,9)/q+1;/p-1
InChIKeyGNPHBTXQJWTPFY-UHFFFAOYSA-M
MW409.63 g/mol
LogP4.26
Rot. Bonds15

About 3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium

3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium (PubChem CID 59773662) has the molecular formula C20H43NO5S and a molecular weight of 409.63 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium.

Molecular Properties

Compound Name3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium
PubChem CID59773662
Molecular FormulaC20H43NO5S
Molecular Weight409.63 g/mol
Exact Mass409.29
IUPAC Name3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium
SMILESCC(CS(=O)(=O)[O-])C(=O)O.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C4H8O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3(4(5)6)2-10(7,8)9/h5-16H2,1-4H3;3H,2H2,1H3,(H,5,6)(H,7,8,9)/q+1;/p-1
InChIKeyGNPHBTXQJWTPFY-UHFFFAOYSA-M
XLogP4.26
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium?
The IUPAC name of 3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium (CID 59773662) is 3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium.
What is the SMILES notation for 3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium?
The canonical SMILES for 3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium is CC(CS(=O)(=O)[O-])C(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium?
The InChIKey is GNPHBTXQJWTPFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C4H8O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3(4(5)6)2-10(7,8)9/h5-16H2,1-4H3;3H,2H2,1H3,(H,5,6)(H,7,8,9)/q+1;/p-1.
What are the key properties of 3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium?
3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium has a molecular weight of 409.63 g/mol, XLogP of 4.26, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;tetrabutylazanium is sourced from PubChem (CID 59773662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).