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CAS 180787-54-6 DIMETHYL-2,4-DIHYDROXYPHENYLSULFONIUM TRIFLATE molecular structure lightbox
CAS RN: 180787-54-6

DIMETHYL-2,4-DIHYDROXYPHENYLSULFONIUM TRIFLATE

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Batchno.20250609 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS180787-54-6
  • Purity/Analytical Methods: >99.0%
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180787-54-6 / (2,4-dihydroxyphenyl)-dimethylsulfanium;trifluoromethanesulfonate

Standard CAS: 180787-54-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180787-54-6
Multi CAS
No
Molecular Formula
C9H11F3O5S2
Molecular Weight
320.300000
Exact Mass
320.000000
SMILES
C[S+](C)C1=C(C=C(C=C1)O)O.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C8H10O2S.CHF3O3S/c1-11(2)8-4-3-6(9)5-7(8)10;2-1(3,4)8(5,6)7/h3-5H,1-2H3,(H-,9,10);(H,5,6,7)
InChIKey
IQJLWOZFOHQUIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
63
TPSA
97.66

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.39
Consensus LogP
1.34
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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