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1308254-75-2 | Benzeneacetic acid, 2-[[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)amino]sulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]-, methyl ester
CAS No: 1308254-75-2 Catalog No: AG000UZD MDL No:
Product Description
Catalog Number:
AG000UZD
Chemical Name:
Benzeneacetic acid, 2-[[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)amino]sulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]-, methyl ester
CAS Number:
1308254-75-2
Molecular Formula:
C18H16BF3N2O7S
Molecular Weight:
472.2000
IUPAC Name:
methyl 2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate
InChI:
InChI=1S/C18H16BF3N2O7S/c1-30-16(25)7-11-6-12(23-17(26)18(20,21)22)4-5-15(11)32(28,29)24-13-3-2-10-9-31-19(27)14(10)8-13/h2-6,8,24,27H,7,9H2,1H3,(H,23,26)
InChI Key:
YBFBOUFUVDLHSH-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1cc(ccc1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2)NC(=O)C(F)(F)F
Properties
Complexity:
807
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
472.072g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
472.198g/mol
Monoisotopic Mass:
472.072g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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