CAS RN: 1087792-39-9
(3-Phenyl-1,2-oxazol-5-yl)methanesulfonyl Chloride
- Product code: SSC-010046
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 | Shenzhen | Inquiry |
1087792-39-9 / (3-phenyl-1,2-oxazol-5-yl)methanesulfonyl chloride
(3-phenyl-1,2-oxazol-5-yl)methanesulfonyl chloride | (3-phenylisoxazol-5-yl)methanesulfonyl chloride | MTB79239
Basic Information
CAS
1087792-39-9
Multi CAS
No
Molecular Formula
C10H8ClNO3S
Molecular Weight
257.690000
Exact Mass
256.991342
SMILES
C1=CC=C(C=C1)C2=NOC(=C2)CS(=O)(=O)Cl
InChI
InChI=1S/C10H8ClNO3S/c11-16(13,14)7-9-6-10(12-15-9)8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
CZHZDZJJGXDCFE-UHFFFAOYSA-N
Synonyms
(3-phenyl-1,2-oxazol-5-yl)methanesulfonyl chloride
(3-phenylisoxazol-5-yl)methanesulfonyl chloride
MTB79239
MFCD11099587
SY174735
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
60.42
TPSA
60.17
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
2
Consensus LogP
2.18
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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