[email protected]
CAS 109613-00-5 4-Acetylphenyl Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 109613-00-5

4-Acetylphenyl Trifluoromethanesulfonate

Product Availability

Choose a grade to view its available package options.

8 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250409 1g In stock Inquiry
Batchno.20260302 25g In stock Inquiry
Batchno.20250908 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250424 100g In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250604 1g In stock Shenzhen, Chengdu Inquiry
Batchno.20260629 250mg In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250626 25g In stock Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20260218 5g Out of stock Inquiry
  • Product code: SSC-010977
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 109613-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

109613-00-5 / (4-acetylphenyl) trifluoromethanesulfonate

4-Acetylphenyl trifluoromethanesulfonate | RefChem:517347 | 626-611-8

Standard CAS: 109613-00-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109613-00-5
Multi CAS
No
Molecular Formula
C9H7F3O4S
Molecular Weight
268.210000
Exact Mass
268.001714
SMILES
CC(=O)C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C9H7F3O4S/c1-6(13)7-2-4-8(5-3-7)16-17(14,15)9(10,11)12/h2-5H,1H3
InChIKey
RUMMIUOXQGFCEP-UHFFFAOYSA-N
Synonyms
4-Acetylphenyl trifluoromethanesulfonate RefChem:517347 626-611-8 4-Acetylphenyl triflate (4-acetylphenyl) trifluoromethanesulfonate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
52.05
TPSA
60.44

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.4
Consensus LogP
2.13
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (97.6%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (95.1%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us