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CAS 20018-09-1 Tolyl diiodomethyl sulfone molecular structure lightbox
CAS RN: 20018-09-1

Tolyl diiodomethyl sulfone

  • Product code: SSC-094216
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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 20018-09-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

20018-09-1 / 1-(diiodomethylsulfonyl)-4-methylbenzene

Standard CAS: 20018-09-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
20018-09-1
Multi CAS
No
Molecular Formula
C8H8I2O2S
Molecular Weight
422.020000
Exact Mass
421.833450
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C(I)I
InChI
InChI=1S/C8H8I2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5,8H,1H3
InChIKey
XOILGBPDXMVFIP-UHFFFAOYSA-N

Physical Properties

Melting Point
136 °C (range of 149-152 °C) Melting point: 150 °C
Boiling Point
394 °C
Density
2.20
Physical Description
Tan solid; [Reference #1] Tan odorless powder
Appearance
Tan powder at room temperature
State
Solid
Storage Conditions
Store in a dry area. Keep container closed when not in use. /Amical Flowable Antimicrobial Agent/

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
70.19
TPSA
34.14

LogP / Solubility

WLOGP
2.92
MLOGP
2.6
XLogP3
3.8
Consensus LogP
3.11
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.22

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H315 (11.3%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (12%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (98.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H331 (93.5%): Toxic if inhaled [Danger Acute toxicity, inhalation] H400 (93.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P354+P338, P316, P317, P321, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, and P501

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