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CAS 2070896-47-6 3-Hydroxy-5-(trifluoromethyl)-2,3-dihydrobenzothiophene 1,1-Dioxide molecular structure lightbox
CAS RN: 2070896-47-6

3-Hydroxy-5-(trifluoromethyl)-2,3-dihydrobenzothiophene 1,1-Dioxide

  • Product code: SSC-097493
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 0.1g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2070896-47-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2070896-47-6 / 1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-ol

Standard CAS: 2070896-47-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2070896-47-6
Multi CAS
No
Molecular Formula
C9H7F3O3S
Molecular Weight
252.210000
Exact Mass
252.006800
SMILES
C1C(C2=C(S1(=O)=O)C=CC(=C2)C(F)(F)F)O
InChI
InChI=1S/C9H7F3O3S/c10-9(11,12)5-1-2-8-6(3-5)7(13)4-16(8,14)15/h1-3,7,13H,4H2
InChIKey
ZDKNTCGWIWXAPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.46
TPSA
54.37

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1
Consensus LogP
1.29
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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