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CAS 112359-25-8 5-Methyl-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate molecular structure lightbox
CAS RN: 112359-25-8

5-Methyl-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260511 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260214 10g Out of stock Inquiry
Batchno.20250914 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250301 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250916 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS112359-25-8
  • Purity/Analytical Methods: >99.0%
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112359-25-8 / 5-methyldibenzothiophen-5-ium;trifluoromethanesulfonate

5-Methyl-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate | 5-methyldibenzothiophen-5-ium;trifluoromethanesulfonate | C14H11F3O3S2

Standard CAS: 112359-25-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112359-25-8
Multi CAS
No
Molecular Formula
C14H11F3O3S2
Molecular Weight
348.400000
Exact Mass
348.010171
SMILES
C[S+]1C2=CC=CC=C2C3=CC=CC=C31.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C13H11S.CHF3O3S/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7)/q+1;/p-1
InChIKey
ROHWBLNJJVPWCN-UHFFFAOYSA-M
Synonyms
5-Methyl-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate 5-methyldibenzothiophen-5-ium;trifluoromethanesulfonate C14H11F3O3S2 CHEMBL1977880 SCHEMBL30589931

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
13
Fraction Csp3
0.14
H-bond acceptors
3
Molar refractivity
80.67
TPSA
57.2

LogP / Solubility

WLOGP
4.33
MLOGP
3.83
XLogP3
4.33
Consensus LogP
4.16
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

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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