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Home > Boronic Acids > 916177-00-9
916177-00-9 | 5-(Methoxycarbonyl)-1-tosyl-1H-pyrrol-3-yl-3-boronic acid
CAS No: 916177-00-9 Catalog No: AG00H1JE MDL No:MFCD18427599
Product Description
Catalog Number:
AG00H1JE
Chemical Name:
5-(Methoxycarbonyl)-1-tosyl-1H-pyrrol-3-yl-3-boronic acid
CAS Number:
916177-00-9
Molecular Formula:
C13H14BNO6S
Molecular Weight:
323.1294
MDL Number:
MFCD18427599
IUPAC Name:
[5-methoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrol-3-yl]boronic acid
InChI:
InChI=1S/C13H14BNO6S/c1-9-3-5-11(6-4-9)22(19,20)15-8-10(14(17)18)7-12(15)13(16)21-2/h3-8,17-18H,1-2H3
InChI Key:
RCUJDNBFRQOHOY-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(cn1S(=O)(=O)c1ccc(cc1)C)B(O)O
Properties
Complexity:
497
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.063g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
323.126g/mol
Monoisotopic Mass:
323.063g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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