![CAS 1247878-30-3 1-[Isocyano-(toluene-4-sulfonyl)-methyl]-2,4-dimethyl-benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1247878-30-3.gif)
CAS RN: 1247878-30-3
1-[Isocyano-(toluene-4-sulfonyl)-methyl]-2,4-dimethyl-benzene
- Product code: SSC-029012
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 | Hong Kong | Inquiry |
1247878-30-3 / 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethylbenzene
Basic Information
CAS
1247878-30-3
Multi CAS
No
Molecular Formula
C17H17NO2S
Molecular Weight
299.400000
Exact Mass
299.098000
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C(C2=C(C=C(C=C2)C)C)[N+]#[C-]
InChI
InChI=1S/C17H17NO2S/c1-12-5-8-15(9-6-12)21(19,20)17(18-4)16-10-7-13(2)11-14(16)3/h5-11,17H,1-3H3
InChIKey
GGEVCMLDVLELSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
83.62
TPSA
38.5
LogP / Solubility
WLOGP
4
MLOGP
3.54
XLogP3
3.7
Consensus LogP
3.75
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
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)
-1.7
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
3
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