CAS RN: 1185115-56-3
3,4-Difluoro-benzenesulfonic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260316 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1185115-56-3
- Purity/Analytical Methods: >99.0%
1185115-56-3 / 3,4-difluorobenzenesulfonic acid
3,4-Difluoro-benzenesulfonic acid | RefChem:486023 | 111-451-9
Basic Information
CAS
1185115-56-3
Multi CAS
No
Molecular Formula
C6H4F2O3S
Molecular Weight
194.160000
Exact Mass
193.984921
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)F)F
InChI
InChI=1S/C6H4F2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H,9,10,11)
InChIKey
BHVOQJHAIJQXNK-UHFFFAOYSA-N
Synonyms
3,4-Difluoro-benzenesulfonic acid
RefChem:486023
111-451-9
3,4-Difluorobenzenesulfonic acid
3,4-Difluorobenzene-1-sulfonic acid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.17
TPSA
54.37
LogP / Solubility
WLOGP
1.21
MLOGP
1.07
XLogP3
1.1
Consensus LogP
1.13
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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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![CAS 1185133-69-0 2-[(2-AZIDOETHOXY-D4)METHYL]-4-(2-CHLOROPHENYL)-3-ETHOXYCARBONYL-5-METHOXYCARBONYL)-6-METHYL-1,4-DIHYDROPYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB7989168.gif)
