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: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1197209-25-8 / trifluoromethyl benzenesulfonate
trifluoromethyl benzenesulfonate | MFCD32661379 | SCHEMBL1515703
Basic Information
CAS
1197209-25-8
Multi CAS
No
Molecular Formula
C7H5F3O3S
Molecular Weight
226.170000
Exact Mass
225.991150
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC(F)(F)F
InChI
InChI=1S/C7H5F3O3S/c8-7(9,10)13-14(11,12)6-4-2-1-3-5-6/h1-5H
InChIKey
UZPUXLRDLVOKTB-UHFFFAOYSA-N
Synonyms
trifluoromethyl benzenesulfonate
MFCD32661379
SCHEMBL1515703
YQF1883
UZPUXLRDLVOKTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.77
TPSA
43.37
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
2.4
Consensus LogP
2
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately 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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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