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Home > Pyridines > 1016722-46-5
1016722-46-5 | 4-(pyridin-3-ylmethanesulfonyl)benzoic acid
CAS No: 1016722-46-5 Catalog No: AG019N8B MDL No:MFCD09928320
Product Description
Catalog Number:
AG019N8B
Chemical Name:
4-(pyridin-3-ylmethanesulfonyl)benzoic acid
CAS Number:
1016722-46-5
Molecular Formula:
C13H11NO4S
Molecular Weight:
277.2957
MDL Number:
MFCD09928320
IUPAC Name:
4-(pyridin-3-ylmethylsulfonyl)benzoic acid
InChI:
InChI=1S/C13H11NO4S/c15-13(16)11-3-5-12(6-4-11)19(17,18)9-10-2-1-7-14-8-10/h1-8H,9H2,(H,15,16)
InChI Key:
FDCNDSBUOUHDPU-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)S(=O)(=O)Cc1cccnc1
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.041g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
277.294g/mol
Monoisotopic Mass:
277.041g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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