Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 10g, 25g, 100g, 500g
- Available purity: ≥97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
98-60-2 / 4-chlorobenzenesulfonyl chloride
Basic Information
CAS
98-60-2
Multi CAS
Yes
Molecular Formula
C6H4CL2O2S
Molecular Weight
211.060000
Exact Mass
209.930906
InChI
InChI=1S/C6H4Cl2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H
InChIKey
ZLYBFBAHAQEEQQ-UHFFFAOYSA-N
Physical Properties
Melting Point
55 °C
Boiling Point
141 °C @ 15 MM HG
Physical Description
White solid; [CHEMINFO]
Appearance
PRISMS OR PLATES FROM ETHER
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.49
TPSA
34.14
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
1.8
Consensus LogP
2.02
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
