CAS RN: 1289463-79-1
Bis(3-sulfonatophenyl)(4-trifluoroMethylphenyl)phosphine disodiuM dihydrate, Min. 97% p-DANPHOS
- Product code: SSC-036156
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1289463-79-1 / disodium;3-[(3-sulfonatophenyl)-[4-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonate
Basic Information
CAS
1289463-79-1
Multi CAS
No
Molecular Formula
C19H12F3Na2O6PS2
Molecular Weight
534.400000
Exact Mass
533.956040
SMILES
C1=CC(=CC(=C1)S(=O)(=O)[O-])P(C2=CC=C(C=C2)C(F)(F)F)C3=CC(=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C19H14F3O6PS2.2Na/c20-19(21,22)13-7-9-14(10-8-13)29(15-3-1-5-17(11-15)30(23,24)25)16-4-2-6-18(12-16)31(26,27)28;;/h1-12H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKey
KPEQJSOLIWAFMM-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
106.08
TPSA
114.4
LogP / Solubility
WLOGP
-3.72
MLOGP
-3.23
XLogP3
-3.72
Consensus LogP
-3.56
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.65
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-8.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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