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CAS 147027-64-3 2,2′-DITHIOBIS(6-FLUOROBENZOIC ACID) molecular structure lightbox
CAS RN: 147027-64-3

2,2′-DITHIOBIS(6-FLUOROBENZOIC ACID)

  • Product code: SSC-057897
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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: >98%
  • 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 147027-64-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >98% 0 Out of Stock Hong Kong Inquiry

147027-64-3 / 2-[(2-carboxy-3-fluorophenyl)disulfanyl]-6-fluorobenzoic acid

Standard CAS: 147027-64-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
147027-64-3
Multi CAS
No
Molecular Formula
C14H8F2O4S2
Molecular Weight
342.300000
Exact Mass
341.983207
SMILES
C1=CC(=C(C(=C1)SSC2=CC=CC(=C2C(=O)O)F)C(=O)O)F
InChI
InChI=1S/C14H8F2O4S2/c15-7-3-1-5-9(11(7)13(17)18)21-22-10-6-2-4-8(16)12(10)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKey
QEONSZINEMHFPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
78.43
TPSA
74.6

LogP / Solubility

WLOGP
4.16
MLOGP
3.68
XLogP3
3.3
Consensus LogP
3.71
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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