1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid

C8H19NO6S — CID 169065710

IUPAC1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid
SMILESCCCN(CCO)CC(O)C(O)S(=O)(=O)O
InChIInChI=1S/C8H19NO6S/c1-2-3-9(4-5-10)6-7(11)8(12)16(13,14)15/h7-8,10-12H,2-6H2,1H3,(H,13,14,15)
InChIKeyGXZWJWAUKCCEBG-UHFFFAOYSA-N
MW257.31 g/mol
LogP-1.74
Rot. Bonds8

About 1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid

1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid (PubChem CID 169065710) has the molecular formula C8H19NO6S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid
PubChem CID169065710
Molecular FormulaC8H19NO6S
Molecular Weight257.31 g/mol
Exact Mass257.09
IUPAC Name1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid
SMILESCCCN(CCO)CC(O)C(O)S(=O)(=O)O
InChIInChI=1S/C8H19NO6S/c1-2-3-9(4-5-10)6-7(11)8(12)16(13,14)15/h7-8,10-12H,2-6H2,1H3,(H,13,14,15)
InChIKeyGXZWJWAUKCCEBG-UHFFFAOYSA-N
XLogP-1.74
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-1.74
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 1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid?
The IUPAC name of 1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid (CID 169065710) is 1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid is CCCN(CCO)CC(O)C(O)S(=O)(=O)O.
What is the InChIKey of 1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid?
The InChIKey is GXZWJWAUKCCEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6S/c1-2-3-9(4-5-10)6-7(11)8(12)16(13,14)15/h7-8,10-12H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid?
1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid has a molecular weight of 257.31 g/mol, XLogP of -1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 169065710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).