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

C9H21NO7S — CID 146485169

IUPAC2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)C[N+](CCO)(CCO)CCO
InChIInChI=1S/C9H21NO7S/c11-4-1-10(2-5-12,3-6-13)7-9(14)8-18(15,16)17/h9,11-14H,1-8H2
InChIKeySWDYWRXNBMNJPV-UHFFFAOYSA-N
MW287.33 g/mol
LogP-3.31
Rot. Bonds10

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

2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate (PubChem CID 146485169) has the molecular formula C9H21NO7S and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
PubChem CID146485169
Molecular FormulaC9H21NO7S
Molecular Weight287.33 g/mol
Exact Mass287.10
IUPAC Name2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)C[N+](CCO)(CCO)CCO
InChIInChI=1S/C9H21NO7S/c11-4-1-10(2-5-12,3-6-13)7-9(14)8-18(15,16)17/h9,11-14H,1-8H2
InChIKeySWDYWRXNBMNJPV-UHFFFAOYSA-N
XLogP-3.31
TPSA138.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 5-3.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 88774237
3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate
CID 177498037
3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
CID 20545744
3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium
CID 19878682
potassium 2-hydroxybutane-1-sulfonate
CID 59092896
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
hydride;tetrakis(2-hydroxyethyl)azanium
CID 18517114
tetrakis(2-hydroxyethyl)azanium bromide
CID 177465102
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium
CID 156715787
tris(tetrakis(2-hydroxyethyl)azanium);borate
CID 173421855

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate (CID 146485169) is 2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate is O=S(=O)([O-])CC(O)C[N+](CCO)(CCO)CCO.
What is the InChIKey of 2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate?
The InChIKey is SWDYWRXNBMNJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO7S/c11-4-1-10(2-5-12,3-6-13)7-9(14)8-18(15,16)17/h9,11-14H,1-8H2.
What are the key properties of 2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate?
2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate has a molecular weight of 287.33 g/mol, XLogP of -3.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 146485169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).