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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL384441
CHEMBL384441
Compound Name
ChEMBL Synonyms 4-(4-Hydroxyphenylsulfonyl)Phenol
Max Phase 0
Trade Names
Molecular Formula C12H10O4S

Additional synonyms for CHEMBL384441 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2
Standard InChI InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14) ...
Download InChI
Standard InChI Key VPWNQTHUCYMVMZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL384441

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
250.3 250.03 2.45 2 82.98 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.64 - 2.14 2.05 2 17 0.86

Structural Alerts

There are no structural alerts for CHEMBL384441

Compound Cross References

ChemSpider ChemSpider:VPWNQTHUCYMVMZ-UHFFFAOYSA-N
PubChem SID: 144208941 SID: 144213160 SID: 26757446 SID: 49668619
Wikipedia Bisphenol_S

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL384441



ACToR 80-09-1 280144-23-2
ChEBI 34372
eMolecules 477783
EPA CompTox Dashboard DTXSID3022409
FDA SRS 3OX4RR782R
IBM Patent System FF4A49A79F03302481731A44DF934C55
KEGG Ligand C14216
Mcule MCULE-1599233293
Metabolights MTBLC34372
MolPort MolPort-000-279-673
Nikkaji J10.509K
NMRShiftDB 20096921
PDBe 6JD
PubChem 6626
PubChem: Thomson Pharma 14868482
SureChEMBL SCHEMBL18838
ZINC ZINC000000056964

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