![CAS 470466-07-0 3,3′-disulfo-[1,1′-biphenyl]-4,4′-dicarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/59778600.png)
CAS RN: 470466-07-0
3,3′-disulfo-[1,1′-biphenyl]-4,4′-dicarboxylic acid
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: LIND913995
470466-07-0 / 4-(4-carboxy-3-sulfophenyl)-2-sulfobenzoic acid
Basic Information
CAS
470466-07-0
Multi CAS
No
Molecular Formula
C14H10O10S2
Molecular Weight
402.400000
Exact Mass
401.971539
InChI
InChI=1S/C14H10O10S2/c15-13(16)9-3-1-7(5-11(9)25(19,20)21)8-2-4-10(14(17)18)12(6-8)26(22,23)24/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24)
InChIKey
FBPGYBAYUZQKSE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
85.43
TPSA
183.34
LogP / Solubility
WLOGP
1.24
MLOGP
1.12
XLogP3
0.1
Consensus LogP
0.82
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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