CAS RN: 127-63-9
Diphenyl Sulfone
Product Availability
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14 package records14 with current stock5 grade groups
- Product code: ICTP0231
- Purity/Analytical Methods: >99.0%(GC)
127-63-9 / benzenesulfonylbenzene
Basic Information
CAS
127-63-9
Multi CAS
No
Molecular Formula
C12H10O2S
Molecular Weight
218.270000
Exact Mass
218.040151
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKey
KZTYYGOKRVBIMI-UHFFFAOYSA-N
Physical Properties
Physical Description
Dry Powder; Other Solid
White solid; [Merck Index] Fine faintly brown crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
58.34
TPSA
34.14
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (77.5%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (66.9%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (24.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (24.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
