ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL541253
CHEMBL541253
Compound Name
ChEMBL Synonyms P-Toluenesulfonate
Max Phase 0
Trade Names
Molecular Formula C7H8O3S

Additional synonyms for CHEMBL541253 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1)S(=O)(=O)O
Standard InChI InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9 ...
Download InChI
Standard InChI Key JOXIMZWYDAKGHI-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL541253

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
172.2 172.0194 1.65 1 62.75 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.98 - -.36 -4.1 1 11 0.66

Structural Alerts

There are 4 structural alerts for CHEMBL541253. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JOXIMZWYDAKGHI-UHFFFAOYSA-N
PubChem SID: 144209562
Wikipedia P-Toluenesulfonic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL541253



ACToR 104-15-4 25231-46-3 100901-72-2
BindingDB 50294029
ChEBI 27849
DrugBank DB03120
eMolecules 718508
EPA CompTox Dashboard DTXSID0026701
FDA SRS QGV5ZG5741
Human Metabolome Database HMDB59933
IBM Patent System 1196A02B9D142232BE0A38649D855C29
KEGG Ligand C06677
Mcule MCULE-1176533515
MolPort MolPort-001-783-159
Nikkaji J5.025C
NMRShiftDB 10008880
PDBe TSU
PubChem 6101 20307553
PubChem: Thomson Pharma 14867522
SureChEMBL SCHEMBL34

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/JOXIMZWYDAKGHI-UHFFFAOYSA-N spacer
spacer