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CAS 22808-73-7 methyl 4-sulphamoylbenzoate molecular structure lightbox
CAS RN: 22808-73-7

methyl 4-sulphamoylbenzoate

  • Product code: SSC-111032
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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: 1g
  • 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 22808-73-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

22808-73-7 / methyl 4-sulfamoylbenzoate

Standard CAS: 22808-73-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22808-73-7
Multi CAS
No
Molecular Formula
C8H9NO4S
Molecular Weight
215.230000
Exact Mass
215.025229
SMILES
COC(=O)C1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C8H9NO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
InChIKey
XLOVNJUCAFIANM-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
H-bond donors
1
Molar refractivity
49.15
TPSA
86.46

LogP / Solubility

WLOGP
0.12
MLOGP
0.11
XLogP3
0.6
Consensus LogP
0.28
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
Class (SILICOS-IT)
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)
-3.95

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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