2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid

C7H12N2O4S — CID 21218379

IUPAC2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CN1C=CC=NC1
InChIInChI=1S/C7H12N2O4S/c10-7(5-14(11,12)13)4-9-3-1-2-8-6-9/h1-3,7,10H,4-6H2,(H,11,12,13)
InChIKeyOIFGAQDBIDGECG-UHFFFAOYSA-N
MW220.25 g/mol
LogP-0.91
Rot. Bonds4

About 2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid

2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid (PubChem CID 21218379) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid
PubChem CID21218379
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CN1C=CC=NC1
InChIInChI=1S/C7H12N2O4S/c10-7(5-14(11,12)13)4-9-3-1-2-8-6-9/h1-3,7,10H,4-6H2,(H,11,12,13)
InChIKeyOIFGAQDBIDGECG-UHFFFAOYSA-N
XLogP-0.91
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2H-pyrimidin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid (CID 21218379) is 2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid is O=S(=O)(O)CC(O)CN1C=CC=NC1.
What is the InChIKey of 2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid?
The InChIKey is OIFGAQDBIDGECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c10-7(5-14(11,12)13)4-9-3-1-2-8-6-9/h1-3,7,10H,4-6H2,(H,11,12,13).
What are the key properties of 2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid?
2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid has a molecular weight of 220.25 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2H-pyrimidin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 21218379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).