4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium

C5H4Cl2FN2O2S+ — CID 144633469

IUPAC4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium
SMILESCS(=O)(=O)c1nc(Cl)c(F)c(Cl)[nH+]1
InChIInChI=1S/C5H3Cl2FN2O2S/c1-13(11,12)5-9-3(6)2(8)4(7)10-5/h1H3/p+1
InChIKeyKSSQDCUPRDVXFH-UHFFFAOYSA-O
MW246.07 g/mol
LogP0.75
Rot. Bonds1

About 4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium

4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium (PubChem CID 144633469) has the molecular formula C5H4Cl2FN2O2S+ and a molecular weight of 246.07 g/mol. Its IUPAC name is 4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium.

Molecular Properties

Compound Name4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium
PubChem CID144633469
Molecular FormulaC5H4Cl2FN2O2S+
Molecular Weight246.07 g/mol
Exact Mass244.93
IUPAC Name4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium
SMILESCS(=O)(=O)c1nc(Cl)c(F)c(Cl)[nH+]1
InChIInChI=1S/C5H3Cl2FN2O2S/c1-13(11,12)5-9-3(6)2(8)4(7)10-5/h1H3/p+1
InChIKeyKSSQDCUPRDVXFH-UHFFFAOYSA-O
XLogP0.75
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-Dichloro-5-fluoro-2-methanesulfonylpyrimidine
CID 86616257
6-Chloro-5-fluoro-2-methanesulfonylpyrimidin-4-amine
CID 129164603
4,6-Dichloro-2-(ethanesulfonyl)-5-fluoropyrimidine
CID 165347476

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium?
The IUPAC name of 4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium (CID 144633469) is 4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium.
What is the SMILES notation for 4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium?
The canonical SMILES for 4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium is CS(=O)(=O)c1nc(Cl)c(F)c(Cl)[nH+]1.
What is the InChIKey of 4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium?
The InChIKey is KSSQDCUPRDVXFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H3Cl2FN2O2S/c1-13(11,12)5-9-3(6)2(8)4(7)10-5/h1H3/p+1.
What are the key properties of 4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium?
4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium has a molecular weight of 246.07 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidin-1-ium is sourced from PubChem (CID 144633469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).