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

C8H18NO6S- — CID 169065732

IUPAC2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate
SMILESCCCN(CCO)C(O)C(O)CS(=O)(=O)[O-]
InChIInChI=1S/C8H19NO6S/c1-2-3-9(4-5-10)8(12)7(11)6-16(13,14)15/h7-8,10-12H,2-6H2,1H3,(H,13,14,15)/p-1
InChIKeyWXTUUMYCRWWITE-UHFFFAOYSA-M
MW256.30 g/mol
LogP-2.08
Rot. Bonds8

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

2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate (PubChem CID 169065732) has the molecular formula C8H18NO6S- and a molecular weight of 256.30 g/mol. Its IUPAC name is 2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Name2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate
PubChem CID169065732
Molecular FormulaC8H18NO6S-
Molecular Weight256.30 g/mol
Exact Mass256.09
IUPAC Name2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate
SMILESCCCN(CCO)C(O)C(O)CS(=O)(=O)[O-]
InChIInChI=1S/C8H19NO6S/c1-2-3-9(4-5-10)8(12)7(11)6-16(13,14)15/h7-8,10-12H,2-6H2,1H3,(H,13,14,15)/p-1
InChIKeyWXTUUMYCRWWITE-UHFFFAOYSA-M
XLogP-2.08
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate?
The IUPAC name of 2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate (CID 169065732) is 2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate.
What is the SMILES notation for 2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate?
The canonical SMILES for 2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate is CCCN(CCO)C(O)C(O)CS(=O)(=O)[O-].
What is the InChIKey of 2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate?
The InChIKey is WXTUUMYCRWWITE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO6S/c1-2-3-9(4-5-10)8(12)7(11)6-16(13,14)15/h7-8,10-12H,2-6H2,1H3,(H,13,14,15)/p-1.
What are the key properties of 2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate?
2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate has a molecular weight of 256.30 g/mol, XLogP of -2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-[2-hydroxyethyl(propyl)amino]propane-1-sulfonate is sourced from PubChem (CID 169065732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).