5-chloro-2-methylpyrimidine-4-sulfonic acid

C5H5ClN2O3S — CID 152619908

IUPAC5-chloro-2-methylpyrimidine-4-sulfonic acid
SMILESCc1ncc(Cl)c(S(=O)(=O)O)n1
InChIInChI=1S/C5H5ClN2O3S/c1-3-7-2-4(6)5(8-3)12(9,10)11/h2H,1H3,(H,9,10,11)
InChIKeyZBHLCZNMWLHHIJ-UHFFFAOYSA-N
MW208.63 g/mol
LogP0.69
Rot. Bonds1

About 5-chloro-2-methylpyrimidine-4-sulfonic acid

5-chloro-2-methylpyrimidine-4-sulfonic acid (PubChem CID 152619908) has the molecular formula C5H5ClN2O3S and a molecular weight of 208.63 g/mol. Its IUPAC name is 5-chloro-2-methylpyrimidine-4-sulfonic acid.

Molecular Properties

Compound Name5-chloro-2-methylpyrimidine-4-sulfonic acid
PubChem CID152619908
Molecular FormulaC5H5ClN2O3S
Molecular Weight208.63 g/mol
Exact Mass207.97
IUPAC Name5-chloro-2-methylpyrimidine-4-sulfonic acid
SMILESCc1ncc(Cl)c(S(=O)(=O)O)n1
InChIInChI=1S/C5H5ClN2O3S/c1-3-7-2-4(6)5(8-3)12(9,10)11/h2H,1H3,(H,9,10,11)
InChIKeyZBHLCZNMWLHHIJ-UHFFFAOYSA-N
XLogP0.69
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.63
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[(2-methyl-4-methylsulfonylpyrimidin-5-yl)disulfanyl]-4-methylsulfonylpyrimidine
CID 121001138
5-chloro-2-methyl-4-propan-2-ylpyrimidine
CID 147054546
5-chloro-2-methylpyrimidine-4-carbohydrazide;hydrochloride
CID 131160011
4-chloro-2-methylpyrimidin-5-ol
CID 45080200
4-(2-bromoethyl)-2-methylpyrimidine-5-sulfonic acid
CID 174522982
5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine
CID 1488342
pyrazine-2,3,5-trisulfonic acid
CID 142696682
6-chloro-5-methylpyridine-3-sulfonic acid
CID 87212324
2-methyl-4-phenoxypyrimidine-5-sulfonic acid
CID 151734300
3-methylpyridine-2-sulfonic acid
CID 2762782
bicyclo[4.2.0]octa-1(6),2,4-trien-3-ol;2-methylpyrimidine-4-sulfonic acid
CID 174303296
N-(4-carbamoylphenyl)-5-chloro-2-methylpyrimidine-4-carboxamide
CID 136527349

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylpyrimidine-4-sulfonic acid?
The IUPAC name of 5-chloro-2-methylpyrimidine-4-sulfonic acid (CID 152619908) is 5-chloro-2-methylpyrimidine-4-sulfonic acid.
What is the SMILES notation for 5-chloro-2-methylpyrimidine-4-sulfonic acid?
The canonical SMILES for 5-chloro-2-methylpyrimidine-4-sulfonic acid is Cc1ncc(Cl)c(S(=O)(=O)O)n1.
What is the InChIKey of 5-chloro-2-methylpyrimidine-4-sulfonic acid?
The InChIKey is ZBHLCZNMWLHHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O3S/c1-3-7-2-4(6)5(8-3)12(9,10)11/h2H,1H3,(H,9,10,11).
What are the key properties of 5-chloro-2-methylpyrimidine-4-sulfonic acid?
5-chloro-2-methylpyrimidine-4-sulfonic acid has a molecular weight of 208.63 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylpyrimidine-4-sulfonic acid is sourced from PubChem (CID 152619908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).