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CAS 4837-21-2 3-(difluoromethylsulfonyl)benzoic acid molecular structure lightbox
CAS RN: 4837-21-2

3-(difluoromethylsulfonyl)benzoic acid

  • Product code: SSC-155205
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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 4837-21-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

4837-21-2 / 3-(difluoromethylsulfonyl)benzoic acid

Standard CAS: 4837-21-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4837-21-2
Multi CAS
Yes
Molecular Formula
C8F2H6O4S
Molecular Weight
236.190000
Exact Mass
235.995486
InChI
InChI=1S/C8H6F2O4S/c9-8(10)15(13,14)6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKey
OCIOKKBXUYPEOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.59
TPSA
71.44

LogP / Solubility

WLOGP
1.38
MLOGP
1.22
XLogP3
1.6
Consensus LogP
1.4
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-3.18

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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