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CAS 200575-16-2 5-CHLOROSULFONYL-2-ETHOXYBENZOIC ACID molecular structure lightbox
CAS RN: 200575-16-2

5-CHLOROSULFONYL-2-ETHOXYBENZOIC ACID

  • Product code: SSC-094420
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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: ≥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 200575-16-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

200575-16-2 / 5-chlorosulfonyl-2-ethoxybenzoic acid

Standard CAS: 200575-16-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200575-16-2
Multi CAS
No
Molecular Formula
C9H9ClO5S
Molecular Weight
264.680000
Exact Mass
263.985922
SMILES
CCOC1=C(C=C(C=C1)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C9H9ClO5S/c1-2-15-8-4-3-6(16(10,13)14)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
UHNRCKXZRULNSC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.61
TPSA
80.67

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

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

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