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CAS RN: 102154-41-6
2-(STYRYLSULFONYL)ACETIC ACID
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- Product code: starshine_CAS102154-41-6
- Purity/Analytical Methods: >99.0%
102154-41-6 / 2-[(E)-2-phenylethenyl]sulfonylacetic acid
styrylsulfonylacetic acid | Acetic acid, 2-[(2-phenylethenyl)sulfonyl]- | Acetic acid,2-[(2-phenylethenyl)sulfonyl]-
Basic Information
CAS
102154-41-6
Multi CAS
Yes
Molecular Formula
C10H10O4S
Molecular Weight
226.250000
Exact Mass
226.029980
SMILES
C1=CC=C(C=C1)/C=C/S(=O)(=O)CC(=O)O
InChI
InChI=1S/C10H10O4S/c11-10(12)8-15(13,14)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)
InChIKey
WCOXFTGMNJJABC-UHFFFAOYSA-N
Synonyms
styrylsulfonylacetic acid
Acetic acid, 2-[(2-phenylethenyl)sulfonyl]-
Acetic acid,2-[(2-phenylethenyl)sulfonyl]-
2-(2-phenylethenylsulfonyl)acetic acid
Maybridge1_007482
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.9
TPSA
71.44
LogP / Solubility
WLOGP
1.16
MLOGP
1.02
XLogP3
1.2
Consensus LogP
1.13
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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