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CAS 128852-05-1 Benzo[b]thiophen-5-ylmethanesulfonyl chloride molecular structure lightbox
CAS RN: 128852-05-1

Benzo[b]thiophen-5-ylmethanesulfonyl chloride

  • Product code: SSC-035980
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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
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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 128852-05-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

128852-05-1 / 1-benzothiophene-5-sulfonyl chloride

Standard CAS: 128852-05-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128852-05-1
Multi CAS
No
Molecular Formula
C8H5ClO2S2
Molecular Weight
232.700000
Exact Mass
231.941949
SMILES
C1=CC2=C(C=CS2)C=C1S(=O)(=O)Cl
InChI
InChI=1S/C8H5ClO2S2/c9-13(10,11)7-1-2-8-6(5-7)3-4-12-8/h1-5H
InChIKey
GBTJHYDVNAYQMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
54.86
TPSA
34.14

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
3.1
Consensus LogP
2.81
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

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

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