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251441-70-0 | 3-Buten-2-one, 4-[(4-bromophenyl)thio]-3-[(4-nitrobenzoyl)oxy]-, (3Z)-
CAS No: 251441-70-0 Catalog No: AG002QMO MDL No:
Product Description
Catalog Number:
AG002QMO
Chemical Name:
3-Buten-2-one, 4-[(4-bromophenyl)thio]-3-[(4-nitrobenzoyl)oxy]-, (3Z)-
CAS Number:
251441-70-0
Molecular Formula:
C17H12BrNO5S
Molecular Weight:
422.2499
IUPAC Name:
[1-(4-bromophenyl)sulfanyl-3-oxobut-1-en-2-yl] 4-nitrobenzoate
InChI:
InChI=1S/C17H12BrNO5S/c1-11(20)16(10-25-15-8-4-13(18)5-9-15)24-17(21)12-2-6-14(7-3-12)19(22)23/h2-10H,1H3
InChI Key:
MNAWBAXBULLOGS-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)S/C=C(/C(=O)C)\OC(=O)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
532
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.962g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
422.249g/mol
Monoisotopic Mass:
420.962g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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