名称: 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILES:
CC1=C(C=CC(=C1)SCC=C(C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br)OCC(=O)OMolecular Processing
Molecular formula
C24H20Br2O3S
Molecular weight
548.3
Exact mass
545.95
XLogP
7.21
TPSA
46.53
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
8
Heavy atoms
30
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.125
Molar refractivity
130.4
Supplementary Information
InChIKey: KIIKIXRVFFFNJS-UHFFFAOYSA-N
同義語
CHEMBL221399{4-[3,3-bis-(4-bromo-phenyl)-allylsulfanyl]-2-methyl-phenoxy}-acetic acidSCHEMBL657073KIIKIXRVFFFNJS-UHFFFAOYSA-NBDBM50207465PD084720{4-[3,3-bis-(4-bromophenyl)-allylsulfanyl]-2-methyl-phenoxy}-acetic acid
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