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CAS 81029-08-5 4-METHANESULFONYL-3-NITRO-BENZOIC ACID molecular structure lightbox
CAS RN: 81029-08-5

4-METHANESULFONYL-3-NITRO-BENZOIC ACID

  • Product code: SSC-189624
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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: ≥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 81029-08-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

81029-08-5 / 4-methylsulfonyl-3-nitrobenzoic acid

Standard CAS: 81029-08-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81029-08-5
Multi CAS
No
Molecular Formula
C8H7NO6S
Molecular Weight
245.210000
Exact Mass
244.999408
InChI
InChI=1S/C8H7NO6S/c1-16(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey
MZIWQSVCXANUIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.17
TPSA
114.58

LogP / Solubility

WLOGP
0.7
MLOGP
0.62
XLogP3
0.5
Consensus LogP
0.61
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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