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CAS 213598-13-1 4-Methoxy-3-(Methylsulfonyl)benzoic Acid molecular structure lightbox
CAS RN: 213598-13-1

4-Methoxy-3-(Methylsulfonyl)benzoic Acid

  • Product code: SSC-101994
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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, 1g
  • 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 213598-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

213598-13-1 / 4-methoxy-3-methylsulfonylbenzoic acid

Standard CAS: 213598-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213598-13-1
Multi CAS
No
Molecular Formula
C9H10O5S
Molecular Weight
230.240000
Exact Mass
230.024895
SMILES
COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C9H10O5S/c1-14-7-4-3-6(9(10)11)5-8(7)15(2,12)13/h3-5H,1-2H3,(H,10,11)
InChIKey
WLGCLZOXUFWRFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.06
TPSA
80.67

LogP / Solubility

WLOGP
0.8
MLOGP
0.7
XLogP3
0.9
Consensus LogP
0.8
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately 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)
-3.56

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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