(4,5,6-trichloropyrimidin-2-yl) methanesulfonate

C5H3Cl3N2O3S — CID 122590222

IUPAC(4,5,6-trichloropyrimidin-2-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1nc(Cl)c(Cl)c(Cl)n1
InChIInChI=1S/C5H3Cl3N2O3S/c1-14(11,12)13-5-9-3(7)2(6)4(8)10-5/h1H3
InChIKeyTVHMJIJTWCDYLY-UHFFFAOYSA-N
MW277.52 g/mol
LogP1.78
Rot. Bonds2

About (4,5,6-trichloropyrimidin-2-yl) methanesulfonate

(4,5,6-trichloropyrimidin-2-yl) methanesulfonate (PubChem CID 122590222) has the molecular formula C5H3Cl3N2O3S and a molecular weight of 277.52 g/mol. Its IUPAC name is (4,5,6-trichloropyrimidin-2-yl) methanesulfonate.

Molecular Properties

Compound Name(4,5,6-trichloropyrimidin-2-yl) methanesulfonate
PubChem CID122590222
Molecular FormulaC5H3Cl3N2O3S
Molecular Weight277.52 g/mol
Exact Mass275.89
IUPAC Name(4,5,6-trichloropyrimidin-2-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1nc(Cl)c(Cl)c(Cl)n1
InChIInChI=1S/C5H3Cl3N2O3S/c1-14(11,12)13-5-9-3(7)2(6)4(8)10-5/h1H3
InChIKeyTVHMJIJTWCDYLY-UHFFFAOYSA-N
XLogP1.78
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.52
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4,5,6-trichloropyrimidin-2-yl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,5,6-trichloropyrimidin-2-yl) methanesulfonate?
The IUPAC name of (4,5,6-trichloropyrimidin-2-yl) methanesulfonate (CID 122590222) is (4,5,6-trichloropyrimidin-2-yl) methanesulfonate.
What is the SMILES notation for (4,5,6-trichloropyrimidin-2-yl) methanesulfonate?
The canonical SMILES for (4,5,6-trichloropyrimidin-2-yl) methanesulfonate is CS(=O)(=O)Oc1nc(Cl)c(Cl)c(Cl)n1.
What is the InChIKey of (4,5,6-trichloropyrimidin-2-yl) methanesulfonate?
The InChIKey is TVHMJIJTWCDYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl3N2O3S/c1-14(11,12)13-5-9-3(7)2(6)4(8)10-5/h1H3.
What are the key properties of (4,5,6-trichloropyrimidin-2-yl) methanesulfonate?
(4,5,6-trichloropyrimidin-2-yl) methanesulfonate has a molecular weight of 277.52 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6-trichloropyrimidin-2-yl) methanesulfonate is sourced from PubChem (CID 122590222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).