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CAS 17763-78-9 4-Biphenylyl Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 17763-78-9

4-Biphenylyl Trifluoromethanesulfonate

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8 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250514 1g In stock Inquiry
Batchno.20250629 200mg In stock Inquiry
Batchno.20250531 25g In stock Inquiry
Batchno.20260430 5g In stock Inquiry
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Batchno.20250520 1g In stock Shanghai Inquiry
Batchno.20250104 250mg In stock Shanghai Inquiry
Batchno.20251019 25g Out of stock Inquiry
Batchno.20251123 5g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
  • Product code: ICTB5012
  • Purity/Analytical Methods: >98.0%(GC)
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17763-78-9 / (4-phenylphenyl) trifluoromethanesulfonate

Standard CAS: 17763-78-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17763-78-9
Multi CAS
No
Molecular Formula
C13H9F3O3S
Molecular Weight
302.270000
Exact Mass
302.022450
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C13H9F3O3S/c14-13(15,16)20(17,18)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKey
RJFYGCJTUUXOOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
67.48
TPSA
43.37

LogP / Solubility

WLOGP
3.58
MLOGP
3.16
XLogP3
4.3
Consensus LogP
3.68
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
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)
-2.02

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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