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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
61714-76-9 / 3-methylthiophene-2-sulfonyl chloride
Basic Information
CAS
61714-76-9
Multi CAS
No
Molecular Formula
C5H5CLO2S2
Molecular Weight
196.700000
Exact Mass
195.941949
InChI
InChI=1S/C5H5ClO2S2/c1-4-2-3-9-5(4)10(6,7)8/h2-3H,1H3
InChIKey
RXFIISJOFYQYKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.09
TPSA
34.14
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
2.3
Consensus LogP
2.01
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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