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1272756-19-0 | Benzoic acid, 2-bromo-5-[[[(1,1-dimethylethoxy)carbonyl]amino]sulfonyl]-, methyl ester
CAS No: 1272756-19-0 Catalog No: AG000WUW MDL No:MFCD18651694
Product Description
Catalog Number:
AG000WUW
Chemical Name:
Benzoic acid, 2-bromo-5-[[[(1,1-dimethylethoxy)carbonyl]amino]sulfonyl]-, methyl ester
CAS Number:
1272756-19-0
Molecular Formula:
C13H16BrNO6S
Molecular Weight:
394.2382
MDL Number:
MFCD18651694
IUPAC Name:
methyl 2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate
InChI:
InChI=1S/C13H16BrNO6S/c1-13(2,3)21-12(17)15-22(18,19)8-5-6-10(14)9(7-8)11(16)20-4/h5-7H,1-4H3,(H,15,17)
InChI Key:
FHVDCUHAGOBUQE-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(ccc1Br)S(=O)(=O)NC(=O)OC(C)(C)C
Properties
Complexity:
522
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
392.988g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
394.236g/mol
Monoisotopic Mass:
392.988g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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