CAS RN: 1042222-34-3
4,4′,4”,4”’-methanetetrayltetrabenzenesulfonic acid
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250904 | 100mg | In stock | Shanghai, Chengdu | Inquiry | |
| Batchno.20250918 | 100mg | In stock | Shanghai, Guangdong | Inquiry | |
| Batchno.20250411 | 1g | In stock | Shanghai, Tianjin | Inquiry | |
| Batchno.20260210 | 250mg | In stock | Shanghai, Shenzhen, Tianjin | Inquiry | |
| Batchno.20260114 | 25mg | In stock | Shanghai, Chongqing | Inquiry | |
| Batchno.20250912 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM887580
1042222-34-3 / 4-[tris(4-sulfophenyl)methyl]benzenesulfonic acid
Benzenesulfonic acid, 4,4',4'',4'''-methanetetrayltetrakis- | 4,4',4'',4'''-Methanetetrayltetrabenzenesulfonic acid | 4-[tris(4-sulfophenyl)methyl]benzenesulfonic acid
Basic Information
CAS
1042222-34-3
Multi CAS
No
Molecular Formula
C25H20O12S4
Molecular Weight
640.700000
Exact Mass
639.983761
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)S(=O)(=O)O)(C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H20O12S4/c26-38(27,28)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)39(29,30)31,19-5-13-23(14-6-19)40(32,33)34)20-7-15-24(16-8-20)41(35,36)37/h1-16H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKey
LOTMECWQMVXSSA-UHFFFAOYSA-N
Synonyms
Benzenesulfonic acid, 4,4',4'',4'''-methanetetrayltetrakis-
4,4',4'',4'''-Methanetetrayltetrabenzenesulfonic acid
4-[tris(4-sulfophenyl)methyl]benzenesulfonic acid
YSZC042
tetrakis(4-sulfophenyl)methane
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
144.01
TPSA
217.48
LogP / Solubility
WLOGP
3.06
MLOGP
2.74
XLogP3
2
Consensus LogP
2.6
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
