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179735-26-3 | Benzoic acid, 5-(acetylthio)-4-chloro-2-fluoro-
CAS No: 179735-26-3 Catalog No: AG00278R MDL No:
Product Description
Catalog Number:
AG00278R
Chemical Name:
Benzoic acid, 5-(acetylthio)-4-chloro-2-fluoro-
CAS Number:
179735-26-3
Molecular Formula:
C9H6ClFO3S
Molecular Weight:
248.6585
IUPAC Name:
5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
InChI:
InChI=1S/C9H6ClFO3S/c1-4(12)15-8-2-5(9(13)14)7(11)3-6(8)10/h2-3H,1H3,(H,13,14)
InChI Key:
OHUARHUVXFMYHW-UHFFFAOYSA-N
SMILES:
CC(=O)Sc1cc(C(=O)O)c(cc1Cl)F
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.971g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.652g/mol
Monoisotopic Mass:
247.971g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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