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175278-55-4 | 2-Propenoic acid, 3-[4-[(4-bromophenyl)thio]-3-nitrophenyl]-
CAS No: 175278-55-4 Catalog No: AG0020V2 MDL No:MFCD00173719
Product Description
Catalog Number:
AG0020V2
Chemical Name:
2-Propenoic acid, 3-[4-[(4-bromophenyl)thio]-3-nitrophenyl]-
CAS Number:
175278-55-4
Molecular Formula:
C15H10BrNO4S
Molecular Weight:
380.2132
MDL Number:
MFCD00173719
IUPAC Name:
(E)-3-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid
InChI:
InChI=1S/C15H10BrNO4S/c16-11-3-5-12(6-4-11)22-14-7-1-10(2-8-15(18)19)9-13(14)17(20)21/h1-9H,(H,18,19)/b8-2+
InChI Key:
ZGKNZSRLLAQTFL-KRXBUXKQSA-N
SMILES:
OC(=O)C=Cc1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cc1)Br
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
378.951g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
380.212g/mol
Monoisotopic Mass:
378.951g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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