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CAS 18023-22-8 3,5-Dimethylbenzenesulfonic acid molecular structure lightbox
CAS RN: 18023-22-8

3,5-Dimethylbenzenesulfonic acid

  • Product code: SSC-080635
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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: 0.25g
  • 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 18023-22-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

18023-22-8 / 3,5-dimethylbenzenesulfonic acid

Standard CAS: 18023-22-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18023-22-8
Multi CAS
No
Molecular Formula
C8H10O3S
Molecular Weight
186.230000
Exact Mass
186.035065
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)O)C
InChI
InChI=1S/C8H10O3S/c1-6-3-7(2)5-8(4-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKey
QFVYAQIVJUCNSJ-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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501

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