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CAS 69812-51-7 4-(Chlorosulfonyl)-benzoic acid methyl ester molecular structure lightbox
CAS RN: 69812-51-7

4-(Chlorosulfonyl)-benzoic acid methyl ester

  • Product code: SSC-179589
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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, 0.25g, 25g, 100g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • 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 69812-51-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Beijing Inquiry
5g >95% 5 In Stock Hong Kong Inquiry
10g >95% 4 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
25g >95% 1 In Stock Shanghai Inquiry
100g >95% 0 Out of Stock Hong Kong Inquiry

69812-51-7 / methyl 4-chlorosulfonylbenzoate

Standard CAS: 69812-51-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69812-51-7
Multi CAS
No
Molecular Formula
C8H7CLO4S
Molecular Weight
234.660000
Exact Mass
233.975358
InChI
InChI=1S/C8H7ClO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3
InChIKey
MOFQDKOKODUZPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.82
TPSA
60.44

LogP / Solubility

WLOGP
1.4
MLOGP
1.24
XLogP3
2.1
Consensus LogP
1.58
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-3.16

Drug-likeness / Medicinal Chemistry

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

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