3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate

C9H21NO6S — CID 20545744

IUPAC3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[N+](CCO)(CCO)CCO
InChIInChI=1S/C9H21NO6S/c11-6-3-10(4-7-12,5-8-13)2-1-9-17(14,15)16/h11-13H,1-9H2
InChIKeyMLDYOPICFFDOKQ-UHFFFAOYSA-N
MW271.33 g/mol
LogP-2.28
Rot. Bonds10

About 3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate

3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate (PubChem CID 20545744) has the molecular formula C9H21NO6S and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
PubChem CID20545744
Molecular FormulaC9H21NO6S
Molecular Weight271.33 g/mol
Exact Mass271.11
IUPAC Name3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[N+](CCO)(CCO)CCO
InChIInChI=1S/C9H21NO6S/c11-6-3-10(4-7-12,5-8-13)2-1-9-17(14,15)16/h11-13H,1-9H2
InChIKeyMLDYOPICFFDOKQ-UHFFFAOYSA-N
XLogP-2.28
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 5-2.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
calcium bis(3-hydroxypropane-1-sulfonate)
CID 162170471
4-(tripropylazaniumyl)butane-1-sulfonate
CID 172751991
sodium;3-hydroxypropane-1-sulfonate;hydrate
CID 141444099
zinc bis(4-hydroxybutane-1-sulfonate)
CID 88712471
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
sodium 16-hydroxyhexadecane-1-sulfonate
CID 87381218
sodium 12-hydroxydodecane-1-sulfonate
CID 87381250
2-hydroxyethanesulfonate
CID 18931617
2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
CID 146485169

Frequently Asked Questions

What is the IUPAC name of 3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate (CID 20545744) is 3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate is O=S(=O)([O-])CCC[N+](CCO)(CCO)CCO.
What is the InChIKey of 3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate?
The InChIKey is MLDYOPICFFDOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO6S/c11-6-3-10(4-7-12,5-8-13)2-1-9-17(14,15)16/h11-13H,1-9H2.
What are the key properties of 3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate?
3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate has a molecular weight of 271.33 g/mol, XLogP of -2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 20545744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).