3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate

C7H17NO6S — CID 78435618

IUPAC3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)C[NH+](CCO)CCO
InChIInChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)
InChIKeyXCBLFURAFHFFJF-UHFFFAOYSA-N
MW243.28 g/mol
LogP-4.24
Rot. Bonds8

About 3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate

3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 78435618) has the molecular formula C7H17NO6S and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID78435618
Molecular FormulaC7H17NO6S
Molecular Weight243.28 g/mol
Exact Mass243.08
IUPAC Name3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])CC(O)C[NH+](CCO)CCO
InChIInChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)
InChIKeyXCBLFURAFHFFJF-UHFFFAOYSA-N
XLogP-4.24
TPSA122.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 5-4.24
H-Bond Donors ≤ 54
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 3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate (CID 78435618) is 3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate is O=S(=O)([O-])CC(O)C[NH+](CCO)CCO.
What is the InChIKey of 3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is XCBLFURAFHFFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14).
What are the key properties of 3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 243.28 g/mol, XLogP of -4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 78435618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).