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127183-39-5 | 3-Pyridinecarboxylic acid, 2-[(3,3,3-trifluoro-2-oxopropyl)thio]-
CAS No: 127183-39-5 Catalog No: AG000WR1 MDL No:
Product Description
Catalog Number:
AG000WR1
Chemical Name:
3-Pyridinecarboxylic acid, 2-[(3,3,3-trifluoro-2-oxopropyl)thio]-
CAS Number:
127183-39-5
Molecular Formula:
C9H6F3NO3S
Molecular Weight:
265.2090
IUPAC Name:
2-(3,3,3-trifluoro-2-oxopropyl)sulfanylpyridine-3-carboxylic acid
InChI:
InChI=1S/C9H6F3NO3S/c10-9(11,12)6(14)4-17-7-5(8(15)16)2-1-3-13-7/h1-3H,4H2,(H,15,16)
InChI Key:
BBZTXPKNQDJELY-UHFFFAOYSA-N
SMILES:
O=C(C(F)(F)F)CSc1ncccc1C(=O)O
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.002g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
265.206g/mol
Monoisotopic Mass:
265.002g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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