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CAS 25068-94-4 (2-Iodophenyl)methanesulphonyl chloride molecular structure lightbox
CAS RN: 25068-94-4

(2-Iodophenyl)methanesulphonyl chloride

  • Product code: SSC-120582
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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 25068-94-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

25068-94-4 / (2-iodophenyl)methanesulfonyl chloride

Standard CAS: 25068-94-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25068-94-4
Multi CAS
No
Molecular Formula
C7H6ClIO2S
Molecular Weight
316.540000
Exact Mass
315.882180
SMILES
C1=CC=C(C(=C1)CS(=O)(=O)Cl)I
InChI
InChI=1S/C7H6ClIO2S/c8-12(10,11)5-6-3-1-2-4-7(6)9/h1-4H,5H2
InChIKey
SDTOHWVCOCYSBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.64
TPSA
34.14

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
2.5
Consensus LogP
2.32
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

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

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