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Home > Nitro Compounds > 175278-50-9
175278-50-9 | 2-Propenoic acid, 3-[4-[(4-methylphenyl)thio]-3-nitrophenyl]-
CAS No: 175278-50-9 Catalog No: AG0020V7 MDL No:MFCD00173714
Product Description
Catalog Number:
AG0020V7
Chemical Name:
2-Propenoic acid, 3-[4-[(4-methylphenyl)thio]-3-nitrophenyl]-
CAS Number:
175278-50-9
Molecular Formula:
C16H13NO4S
Molecular Weight:
315.3437
MDL Number:
MFCD00173714
IUPAC Name:
(E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid
InChI:
InChI=1S/C16H13NO4S/c1-11-2-6-13(7-3-11)22-15-8-4-12(5-9-16(18)19)10-14(15)17(20)21/h2-10H,1H3,(H,18,19)/b9-5+
InChI Key:
ZEEXVYNJSAWEML-WEVVVXLNSA-N
SMILES:
OC(=O)C=Cc1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cc1)C
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
315.057g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
315.343g/mol
Monoisotopic Mass:
315.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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