CAS RN: 1094460-86-2
methyl 5-(chlorosulfonyl)-2-fluorobenzoate
- Product code: SSC-010816
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1094460-86-2 / methyl 5-chlorosulfonyl-2-fluorobenzoate
methyl 5-(chlorosulfonyl)-2-fluorobenzoate | RefChem:816747 | 824-468-8
Basic Information
CAS
1094460-86-2
Multi CAS
No
Molecular Formula
C8H6ClFO4S
Molecular Weight
252.650000
Exact Mass
251.965936
SMILES
COC(=O)C1=C(C=CC(=C1)S(=O)(=O)Cl)F
InChI
InChI=1S/C8H6ClFO4S/c1-14-8(11)6-4-5(15(9,12)13)2-3-7(6)10/h2-4H,1H3
InChIKey
OIQQZWQRLDURLP-UHFFFAOYSA-N
Synonyms
methyl 5-(chlorosulfonyl)-2-fluorobenzoate
RefChem:816747
824-468-8
MFCD11650665
methyl 5-chlorosulfonyl-2-fluorobenzoate
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.78
TPSA
60.44
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
2.2
Consensus LogP
1.7
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
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