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CAS 19600-49-8 Sulfonium, triphenyl-, acetate (1:1) molecular structure lightbox
CAS RN: 19600-49-8

Sulfonium, triphenyl-, acetate (1:1)

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19600-49-8 / triphenylsulfanium acetate

Sulfonium, triphenyl-, acetate | triphenylsulfonium acetate | Triphenylsulfanium acetate

Standard CAS: 19600-49-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19600-49-8
Multi CAS
No
Molecular Formula
C20H18O2S
Molecular Weight
322.400000
Exact Mass
322.102751
SMILES
CC(=O)[O-].C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H15S.C2H4O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(3)4/h1-15H;1H3,(H,3,4)/q+1;/p-1
InChIKey
XZZGCKRBJSPNEF-UHFFFAOYSA-M
Synonyms
Sulfonium, triphenyl-, acetate triphenylsulfonium acetate Triphenylsulfanium acetate SCHEMBL106040 DTXSID60619935

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
92.17
TPSA
40.13

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
3.54
Consensus LogP
3.4
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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