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158102-45-5 | 2-Propenenitrile, 2,2'-sulfonylbis[3-(3-bromo-4,5-dihydroxyphenyl)-
CAS No: 158102-45-5 Catalog No: AG001PZ7 MDL No:
Product Description
Catalog Number:
AG001PZ7
Chemical Name:
2-Propenenitrile, 2,2'-sulfonylbis[3-(3-bromo-4,5-dihydroxyphenyl)-
CAS Number:
158102-45-5
Molecular Formula:
C18H10Br2N2O6S
Molecular Weight:
542.1548
IUPAC Name:
3-(3-bromo-4,5-dihydroxyphenyl)-2-[2-(3-bromo-4,5-dihydroxyphenyl)-1-cyanoethenyl]sulfonylprop-2-enenitrile
InChI:
InChI=1S/C18H10Br2N2O6S/c19-13-3-9(5-15(23)17(13)25)1-11(7-21)29(27,28)12(8-22)2-10-4-14(20)18(26)16(24)6-10/h1-6,23-26H
InChI Key:
VBOBOVYYRHVGSJ-UHFFFAOYSA-N
SMILES:
N#CC(=Cc1cc(O)c(c(c1)Br)O)S(=O)(=O)C(=Cc1cc(O)c(c(c1)Br)O)C#N
Properties
Complexity:
815
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
541.861g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
542.154g/mol
Monoisotopic Mass:
539.863g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
3.4
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