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CAS 2136287-65-3 3,4-difluoro-2-((phenylthio)methyl)benzoic acid molecular structure lightbox
CAS RN: 2136287-65-3

3,4-difluoro-2-((phenylthio)methyl)benzoic acid

  • Product code: SSC-102011
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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 2136287-65-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

2136287-65-3 / 3,4-difluoro-2-(phenylsulfanylmethyl)benzoic acid

Standard CAS: 2136287-65-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2136287-65-3
Multi CAS
No
Molecular Formula
C14H10F2O2S
Molecular Weight
280.290000
Exact Mass
280.036957
SMILES
C1=CC=C(C=C1)SCC2=C(C=CC(=C2F)F)C(=O)O
InChI
InChI=1S/C14H10F2O2S/c15-12-7-6-10(14(17)18)11(13(12)16)8-19-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKey
YLPPWUHTBLHWOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.32
TPSA
37.3

LogP / Solubility

WLOGP
3.96
MLOGP
3.49
XLogP3
3.7
Consensus LogP
3.72
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62

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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