4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid

C17H14N2O3S — CID 138522649

IUPAC4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2ccccc2)c1-c1cncnc1
InChIInChI=1S/C17H14N2O3S/c1-12-7-8-15(23(20,21)22)17(13-5-3-2-4-6-13)16(12)14-9-18-11-19-10-14/h2-11H,1H3,(H,20,21,22)
InChIKeyRNCCIWDXTQVCAC-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.37
Rot. Bonds3

About 4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid

4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid (PubChem CID 138522649) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid
PubChem CID138522649
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2ccccc2)c1-c1cncnc1
InChIInChI=1S/C17H14N2O3S/c1-12-7-8-15(23(20,21)22)17(13-5-3-2-4-6-13)16(12)14-9-18-11-19-10-14/h2-11H,1H3,(H,20,21,22)
InChIKeyRNCCIWDXTQVCAC-UHFFFAOYSA-N
XLogP3.37
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid?
The IUPAC name of 4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid (CID 138522649) is 4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid?
The canonical SMILES for 4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(-c2ccccc2)c1-c1cncnc1.
What is the InChIKey of 4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid?
The InChIKey is RNCCIWDXTQVCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-12-7-8-15(23(20,21)22)17(13-5-3-2-4-6-13)16(12)14-9-18-11-19-10-14/h2-11H,1H3,(H,20,21,22).
What are the key properties of 4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid?
4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid has a molecular weight of 326.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-3-pyrimidin-5-ylbenzenesulfonic acid is sourced from PubChem (CID 138522649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).