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CAS 80-18-2 Methyl Benzenesulfonate molecular structure lightbox
CAS RN: 80-18-2

Methyl Benzenesulfonate

  • Product code: SSC-188990
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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: 10g, 25g, 100g, 500g
  • Available purity: >97%
  • 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 80-18-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry
100g >97% 0 Out of Stock Beijing Inquiry
500g >97% 0 Out of Stock Beijing Inquiry

80-18-2 / methyl benzenesulfonate

Standard CAS: 80-18-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
80-18-2
Multi CAS
No
Molecular Formula
C7H8O3S
Molecular Weight
172.200000
Exact Mass
172.019415
InChI
InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
CZXGXYBOQYQXQD-UHFFFAOYSA-N

Physical Properties

Physical Description
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.64
TPSA
43.37

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.2
Consensus LogP
1.04
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-3.05

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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