CAS RN: 197960-31-9
2-CYANO-5-METHYLBENZENESULFONYL CHLORIDE
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251118 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS197960-31-9
- Purity/Analytical Methods: >99.0%
197960-31-9 / 2-cyano-5-methylbenzenesulfonyl chloride
Basic Information
CAS
197960-31-9
Multi CAS
No
Molecular Formula
C8H6ClNO2S
Molecular Weight
215.660000
Exact Mass
214.980777
SMILES
CC1=CC(=C(C=C1)C#N)S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClNO2S/c1-6-2-3-7(5-10)8(4-6)13(9,11)12/h2-4H,1H3
InChIKey
ZFQDREVAYVNITB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.93
TPSA
57.93
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
2
Consensus LogP
1.79
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501
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![CAS 198062-54-3 (3S,3AS,6AR)-3-ISOPROPYL-1-(METHANESULFONYL)-4-[4-(1-PIPERIDINYL)-2(E)-BUTENOYL]PERHYDROPYRROLO[3,2B]PYRROL-2(1H)-ONE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/198062-54-3.gif)
![CAS 198080-37-4 8-BROMO-5′-O-(4,4′-DIMETHOXYTRITYL)-N2-DIMETHYLAMINOMETHYLENE-2′-DEOXYGUANOSINE, 3′-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/198080-37-4.gif)
![CAS 198080-38-5 5-(E-2-CARBOMETHOXYVINYL)-5′-O-(4,4′-DIMETHOXYTRITYL)-2′-DEOXYURIDINE, 3′-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/198080-38-5.gif)
