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Home > Nitro Compounds > 175278-45-2
175278-45-2 | 2-Propenoic acid, 3-[2-[(4-methylphenyl)thio]-5-nitrophenyl]-
CAS No: 175278-45-2 Catalog No: AG0020U1 MDL No:
Product Description
Catalog Number:
AG0020U1
Chemical Name:
2-Propenoic acid, 3-[2-[(4-methylphenyl)thio]-5-nitrophenyl]-
CAS Number:
175278-45-2
Molecular Formula:
C16H13NO4S
Molecular Weight:
315.3437
IUPAC Name:
3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]prop-2-enoic acid
InChI:
InChI=1S/C16H13NO4S/c1-11-2-6-14(7-3-11)22-15-8-5-13(17(20)21)10-12(15)4-9-16(18)19/h2-10H,1H3,(H,18,19)
InChI Key:
FUZVBDMKIZZNFS-UHFFFAOYSA-N
SMILES:
OC(=O)C=Cc1cc(ccc1Sc1ccc(cc1)C)[N+](=O)[O-]
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
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:
1
XLogP3:
4.1
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