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CAS 105551-42-6 [Hydroxy(methanesulfonyloxy)iodo]benzene molecular structure lightbox
CAS RN: 105551-42-6

[Hydroxy(methanesulfonyloxy)iodo]benzene

  • Product code: SSC-007274
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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: 5g
  • Available purity: ≥98%
  • 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 105551-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Shanghai Inquiry

105551-42-6 / [hydroxy(phenyl)-lambda3-iodanyl] methanesulfonate

[Hydroxy(methanesulfonyloxy)iodo]benzene | (HYDROXY(METHANESULFONYLOXY)IODO)BENZENE | DTXSID30456753

Standard CAS: 105551-42-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105551-42-6
Multi CAS
No
Molecular Formula
C7H9IO4S
Molecular Weight
316.120000
Exact Mass
315.926630
SMILES
CS(=O)(=O)OI(C1=CC=CC=C1)O
InChI
InChI=1S/C7H9IO4S/c1-13(10,11)12-8(9)7-5-3-2-4-6-7/h2-6,9H,1H3
InChIKey
WSUYPCBSGVAXNY-UHFFFAOYSA-N
Synonyms
[Hydroxy(methanesulfonyloxy)iodo]benzene (HYDROXY(METHANESULFONYLOXY)IODO)BENZENE DTXSID30456753 RefChem:210549 DTXCID20407572

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.31
TPSA
63.6

LogP / Solubility

WLOGP
1.16
MLOGP
1.04
XLogP3
1.7
Consensus LogP
1.3
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-3.82

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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