Home Sulfos 5-((cyanomethyl)sulfonyl)-2-fluorobenzoic acid

5-((cyanomethyl)sulfonyl)-2-fluorobenzoic acid

CAS No.:
1094326-59-6
Catalog Number:
AG01BTEO
Molecular Formula:
C9H6FNO4S
Molecular Weight:
243.2116
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Product Description
Catalog Number:
AG01BTEO
Chemical Name:
5-((cyanomethyl)sulfonyl)-2-fluorobenzoic acid
CAS Number:
1094326-59-6
Molecular Formula:
C9H6FNO4S
Molecular Weight:
243.2116
MDL Number:
MFCD11179904
IUPAC Name:
5-(cyanomethylsulfonyl)-2-fluorobenzoic acid
InChI:
InChI=1S/C9H6FNO4S/c10-8-2-1-6(5-7(8)9(12)13)16(14,15)4-3-11/h1-2,5H,4H2,(H,12,13)
InChI Key:
MFJTZWZLLPSZDJ-UHFFFAOYSA-N
SMILES:
N#CCS(=O)(=O)c1ccc(c(c1)C(=O)O)F
Properties
Complexity:
419  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
243.208g/mol
Monoisotopic Mass:
243g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6  
Properties