(4-chloropyrimidin-2-yl)sulfonylformaldehyde

C5H3ClN2O3S — CID 88728004

IUPAC(4-chloropyrimidin-2-yl)sulfonylformaldehyde
SMILESO=CS(=O)(=O)c1nccc(Cl)n1
InChIInChI=1S/C5H3ClN2O3S/c6-4-1-2-7-5(8-4)12(10,11)3-9/h1-3H
InChIKeyKGUKXYFTKRSQNM-UHFFFAOYSA-N
MW206.61 g/mol
LogP0.09
Rot. Bonds2

About (4-chloropyrimidin-2-yl)sulfonylformaldehyde

(4-chloropyrimidin-2-yl)sulfonylformaldehyde (PubChem CID 88728004) has the molecular formula C5H3ClN2O3S and a molecular weight of 206.61 g/mol. Its IUPAC name is (4-chloropyrimidin-2-yl)sulfonylformaldehyde.

Molecular Properties

Compound Name(4-chloropyrimidin-2-yl)sulfonylformaldehyde
PubChem CID88728004
Molecular FormulaC5H3ClN2O3S
Molecular Weight206.61 g/mol
Exact Mass205.96
IUPAC Name(4-chloropyrimidin-2-yl)sulfonylformaldehyde
SMILESO=CS(=O)(=O)c1nccc(Cl)n1
InChIInChI=1S/C5H3ClN2O3S/c6-4-1-2-7-5(8-4)12(10,11)3-9/h1-3H
InChIKeyKGUKXYFTKRSQNM-UHFFFAOYSA-N
XLogP0.09
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.61
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloropyrimidin-2-yl)sulfonylformaldehyde?
The IUPAC name of (4-chloropyrimidin-2-yl)sulfonylformaldehyde (CID 88728004) is (4-chloropyrimidin-2-yl)sulfonylformaldehyde.
What is the SMILES notation for (4-chloropyrimidin-2-yl)sulfonylformaldehyde?
The canonical SMILES for (4-chloropyrimidin-2-yl)sulfonylformaldehyde is O=CS(=O)(=O)c1nccc(Cl)n1.
What is the InChIKey of (4-chloropyrimidin-2-yl)sulfonylformaldehyde?
The InChIKey is KGUKXYFTKRSQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2O3S/c6-4-1-2-7-5(8-4)12(10,11)3-9/h1-3H.
What are the key properties of (4-chloropyrimidin-2-yl)sulfonylformaldehyde?
(4-chloropyrimidin-2-yl)sulfonylformaldehyde has a molecular weight of 206.61 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloropyrimidin-2-yl)sulfonylformaldehyde is sourced from PubChem (CID 88728004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).