3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid

C7H17NO6S — CID 22262377

IUPAC3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESCC(O)N(CC(O)CS(=O)(=O)O)C(C)O
InChIInChI=1S/C7H17NO6S/c1-5(9)8(6(2)10)3-7(11)4-15(12,13)14/h5-7,9-11H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyXYAOFOKBEMLSNS-UHFFFAOYSA-N
MW243.28 g/mol
LogP-1.79
Rot. Bonds6

About 3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid

3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid (PubChem CID 22262377) has the molecular formula C7H17NO6S and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid
PubChem CID22262377
Molecular FormulaC7H17NO6S
Molecular Weight243.28 g/mol
Exact Mass243.08
IUPAC Name3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESCC(O)N(CC(O)CS(=O)(=O)O)C(C)O
InChIInChI=1S/C7H17NO6S/c1-5(9)8(6(2)10)3-7(11)4-15(12,13)14/h5-7,9-11H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyXYAOFOKBEMLSNS-UHFFFAOYSA-N
XLogP-1.79
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid (CID 22262377) is 3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid is CC(O)N(CC(O)CS(=O)(=O)O)C(C)O.
What is the InChIKey of 3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid?
The InChIKey is XYAOFOKBEMLSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO6S/c1-5(9)8(6(2)10)3-7(11)4-15(12,13)14/h5-7,9-11H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid?
3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid has a molecular weight of 243.28 g/mol, XLogP of -1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 22262377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).