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CAS 22821-77-8 4-(METHYLSULFONYL)BENZYL ALCOHOL molecular structure lightbox
CAS RN: 22821-77-8

4-(METHYLSULFONYL)BENZYL ALCOHOL

  • Product code: SSC-111081
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22821-77-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 4 In Stock Beijing Inquiry
5g >97% 3 In Stock Hong Kong Inquiry
10g >97% 1 In Stock Beijing Inquiry
25g >97% 1 In Stock Shenzhen Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry

22821-77-8 / 2,4-dimethylbenzenesulfonic acid

Standard CAS: 22821-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22821-77-8
Multi CAS
No
Molecular Formula
C8H10O3S
Molecular Weight
186.230000
Exact Mass
186.035065
SMILES
CC1=CC(=C(C=C1)S(=O)(=O)O)C
InChI
InChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKey
CHZLVSBMXZSPNN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.73
TPSA
54.37

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.4
Consensus LogP
1.44
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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