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 |
1039020-81-9 / methyl 2-chlorosulfonyl-5-nitrobenzoate
methyl 2-(chlorosulfonyl)-5-nitrobenzoate | RefChem:813682 | 832-595-5
Basic Information
CAS
1039020-81-9
Multi CAS
No
Molecular Formula
C8H6ClNO6S
Molecular Weight
279.650000
Exact Mass
278.960436
SMILES
COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClNO6S/c1-16-8(11)6-4-5(10(12)13)2-3-7(6)17(9,14)15/h2-4H,1H3
InChIKey
ZPTIZFCHBWTYSC-UHFFFAOYSA-N
Synonyms
methyl 2-(chlorosulfonyl)-5-nitrobenzoate
RefChem:813682
832-595-5
MFCD25970336
methyl 2-chlorosulfonyl-5-nitrobenzoate
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
57.47
TPSA
103.58
LogP / Solubility
WLOGP
1.31
MLOGP
1.16
XLogP3
2.3
Consensus LogP
1.59
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501
