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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
121-18-6 / 4-chloro-3-nitrobenzenesulfonic acid
4-Chloro-3-nitrobenzenesulfonic acid | Benzenesulfonic acid, 4-chloro-3-nitro- | o-Nitrochlorobenzene-p-sulfonic acid
Basic Information
CAS
121-18-6
Multi CAS
No
Molecular Formula
C6H4ClNO5S
Molecular Weight
237.620000
Exact Mass
236.949871
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C6H4ClNO5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,(H,11,12,13)
InChIKey
RPKWNMFDAOACCX-UHFFFAOYSA-N
Synonyms
4-Chloro-3-nitrobenzenesulfonic acid
Benzenesulfonic acid, 4-chloro-3-nitro-
o-Nitrochlorobenzene-p-sulfonic acid
2-Nitrochlorobenzene-4-sulfonic acid
NSC 7827
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.92
TPSA
97.51
LogP / Solubility
WLOGP
1.49
MLOGP
1.32
XLogP3
1
Consensus LogP
1.27
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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