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115-40-2 | Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-
CAS No: 115-40-2 Catalog No: AG000FJQ MDL No:MFCD00011681
Product Description
Catalog Number:
AG000FJQ
Chemical Name:
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-
CAS Number:
115-40-2
Molecular Formula:
C21H16Br2O5S
Molecular Weight:
540.2217
MDL Number:
MFCD00011681
IUPAC Name:
2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-6-methylphenol
InChI:
InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3
InChI Key:
ABIUHPWEYMSGSR-UHFFFAOYSA-N
SMILES:
Cc1cc(cc(c1O)Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)Br)O
EC Number:
204-087-8
UNII:
201C22C3EC
NSC Number:
374134
Properties
Complexity:
680
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
539.906g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
540.222g/mol
Monoisotopic Mass:
537.909g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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