CAS RN: 207291-88-1
4-FORMYL-1,3-BENZENEDISULFONIC ACID, DIS ODIUM SALT HYDRATE
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS207291-88-1
- Purity/Analytical Methods: >99.0%
207291-88-1 / disodium;4-formylbenzene-1,3-disulfonate;hydrate
Basic Information
CAS
207291-88-1
Multi CAS
No
Molecular Formula
C7H6Na2O8S2
Molecular Weight
328.200000
Exact Mass
327.929948
SMILES
C1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])C=O.O.[Na+].[Na+]
InChI
InChI=1S/C7H6O7S2.2Na.H2O/c8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14;;;/h1-4H,(H,9,10,11)(H,12,13,14);;;1H2/q;2*+1;/p-2
InChIKey
YKJQVLWZGODFIH-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
51.37
TPSA
162.97
LogP / Solubility
WLOGP
-7.51
MLOGP
-6.59
XLogP3
-7.51
Consensus LogP
-7.2
Log S (ESOL)
2.82
Class (ESOL)
Highly soluble
Log S (Ali)
3.17
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.08
Class (SILICOS-IT)
Highly 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)
-10.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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