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116176-49-9 | Propanoic acid, 2-[(2-chloro-3-fluoro-6-nitrophenyl)thio]-
CAS No: 116176-49-9 Catalog No: AG000BTW MDL No:
Product Description
Catalog Number:
AG000BTW
Chemical Name:
Propanoic acid, 2-[(2-chloro-3-fluoro-6-nitrophenyl)thio]-
CAS Number:
116176-49-9
Molecular Formula:
C9H7ClFNO4S
Molecular Weight:
279.6726
IUPAC Name:
2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylpropanoic acid
InChI:
InChI=1S/C9H7ClFNO4S/c1-4(9(13)14)17-8-6(12(15)16)3-2-5(11)7(8)10/h2-4H,1H3,(H,13,14)
InChI Key:
ICNKAVUIBHLSCT-UHFFFAOYSA-N
SMILES:
OC(=O)C(Sc1c(ccc(c1Cl)F)[N+](=O)[O-])C
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.977g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.666g/mol
Monoisotopic Mass:
278.977g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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