2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid

C7H17NO7S — CID 141277036

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)N(O)C(CO)(CO)CO
InChIInChI=1S/C7H17NO7S/c1-6(2-16(13,14)15)8(12)7(3-9,4-10)5-11/h6,9-12H,2-5H2,1H3,(H,13,14,15)
InChIKeyCNKULRGVZYBYJL-UHFFFAOYSA-N
MW259.28 g/mol
LogP-2.33
Rot. Bonds7

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid (PubChem CID 141277036) has the molecular formula C7H17NO7S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid
PubChem CID141277036
Molecular FormulaC7H17NO7S
Molecular Weight259.28 g/mol
Exact Mass259.07
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)N(O)C(CO)(CO)CO
InChIInChI=1S/C7H17NO7S/c1-6(2-16(13,14)15)8(12)7(3-9,4-10)5-11/h6,9-12H,2-5H2,1H3,(H,13,14,15)
InChIKeyCNKULRGVZYBYJL-UHFFFAOYSA-N
XLogP-2.33
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid (CID 141277036) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid is CC(CS(=O)(=O)O)N(O)C(CO)(CO)CO.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid?
The InChIKey is CNKULRGVZYBYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO7S/c1-6(2-16(13,14)15)8(12)7(3-9,4-10)5-11/h6,9-12H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid has a molecular weight of 259.28 g/mol, XLogP of -2.33, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid is sourced from PubChem (CID 141277036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).