4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid

C11H12N2O3S — CID 88618415

IUPAC4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(N2C=NC=CC2)c1
InChIInChI=1S/C11H12N2O3S/c1-9-3-4-11(17(14,15)16)10(7-9)13-6-2-5-12-8-13/h2-5,7-8H,6H2,1H3,(H,14,15,16)
InChIKeyUJOZNWVBSOPFKT-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.60
Rot. Bonds2

About 4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid

4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid (PubChem CID 88618415) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid
PubChem CID88618415
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(N2C=NC=CC2)c1
InChIInChI=1S/C11H12N2O3S/c1-9-3-4-11(17(14,15)16)10(7-9)13-6-2-5-12-8-13/h2-5,7-8H,6H2,1H3,(H,14,15,16)
InChIKeyUJOZNWVBSOPFKT-UHFFFAOYSA-N
XLogP1.60
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.60
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-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)-4-methylbenzenesulfonic acid
CID 175959151
4-methyl-2-piperazin-1-ylbenzenesulfonic acid
CID 86209737
potassium 5-methyl-2-sulfophenolate
CID 101301357
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride
CID 176654442
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2-acetyloxy-4-methylbenzenesulfonic acid
CID 19387707
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
2-[ethyl(dimethyl)silyl]-4-methylbenzenesulfonic acid
CID 87329485
2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylbenzenesulfonic acid
CID 87154994

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid?
The IUPAC name of 4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid (CID 88618415) is 4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(N2C=NC=CC2)c1.
What is the InChIKey of 4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid?
The InChIKey is UJOZNWVBSOPFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-9-3-4-11(17(14,15)16)10(7-9)13-6-2-5-12-8-13/h2-5,7-8H,6H2,1H3,(H,14,15,16).
What are the key properties of 4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid?
4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid has a molecular weight of 252.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4H-pyrimidin-3-yl)benzenesulfonic acid is sourced from PubChem (CID 88618415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).