General
Preferred name
Benzylsulfonic acid
Synonyms
PHENYLMETHANESULFONIC ACID ()
P&D ID
PD059698
CAS
100-87-8
Tags
available
drug candidate
Drug Status
experimental
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
1
DrugBank
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
18
Properties
(calculated by RDKit )
Molecular Weight
172.02
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
1
Rotatable Bonds
2
Ring Count
1
Aromatic Ring Count
1
cLogP
1.07
TPSA
54.37
Fraction CSP3
0.14
Chiral centers
0.0
Largest ring
6.0
QED
0.68
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
