CAS RN: 1289463-84-8
Bis(3-sulfonatophenyl)(2-trifluoroMethylphenyl)phosphine, disodiuM dihydrate, Min. 97% o-DANPHOS
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- Product code: starshine_CAS1289463-84-8
- Purity/Analytical Methods: >99.0%
1289463-84-8 / Bis(3-sulfonatophenyl)(2-trifluoroMethylphenyl)phosphine, disodiuM dihydrate, Min. 97% o-DANPHOS
Basic Information
CAS
1289463-84-8
Multi CAS
No
Molecular Formula
C19H12F3Na2O6PS2-2
Molecular Weight
534.400000
Exact Mass
533.956040
SMILES
C1=CC=C(C(=C1)C(F)(F)F)P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].[Na].[Na]
InChI
InChI=1S/C19H14F3O6PS2.2Na/c20-19(21,22)17-9-1-2-10-18(17)29(13-5-3-7-15(11-13)30(23,24)25)14-6-4-8-16(12-14)31(26,27)28;;/h1-12H,(H,23,24,25)(H,26,27,28);;/p-2
InChIKey
WJGFXOSDUPKANV-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
117.58
TPSA
114.4
LogP / Solubility
WLOGP
1.51
MLOGP
1.37
XLogP3
1.51
Consensus LogP
1.46
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly 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)
-4.91
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
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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