2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid

C8H19NO6S — CID 89246913

IUPAC2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid
SMILESCOCCN(CCO)CC(O)CS(=O)(=O)O
InChIInChI=1S/C8H19NO6S/c1-15-5-3-9(2-4-10)6-8(11)7-16(12,13)14/h8,10-11H,2-7H2,1H3,(H,12,13,14)
InChIKeyFCWILNBHLNLMGI-UHFFFAOYSA-N
MW257.31 g/mol
LogP-1.82
Rot. Bonds9

About 2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid

2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid (PubChem CID 89246913) has the molecular formula C8H19NO6S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid
PubChem CID89246913
Molecular FormulaC8H19NO6S
Molecular Weight257.31 g/mol
Exact Mass257.09
IUPAC Name2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid
SMILESCOCCN(CCO)CC(O)CS(=O)(=O)O
InChIInChI=1S/C8H19NO6S/c1-15-5-3-9(2-4-10)6-8(11)7-16(12,13)14/h8,10-11H,2-7H2,1H3,(H,12,13,14)
InChIKeyFCWILNBHLNLMGI-UHFFFAOYSA-N
XLogP-1.82
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid (CID 89246913) is 2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid is COCCN(CCO)CC(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid?
The InChIKey is FCWILNBHLNLMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6S/c1-15-5-3-9(2-4-10)6-8(11)7-16(12,13)14/h8,10-11H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid?
2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid has a molecular weight of 257.31 g/mol, XLogP of -1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-hydroxyethyl(2-methoxyethyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 89246913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).