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27685-88-7 | Benzenesulfonic acid, 2-amino-4-[(2,3-dibromo-1-oxopropyl)amino]-
CAS No: 27685-88-7 Catalog No: AG002UFV MDL No:
Product Description
Catalog Number:
AG002UFV
Chemical Name:
Benzenesulfonic acid, 2-amino-4-[(2,3-dibromo-1-oxopropyl)amino]-
CAS Number:
27685-88-7
Molecular Formula:
C9H10Br2N2O4S
Molecular Weight:
402.0597
IUPAC Name:
2-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid
InChI:
InChI=1S/C9H10Br2N2O4S/c10-4-6(11)9(14)13-5-1-2-8(7(12)3-5)18(15,16)17/h1-3,6H,4,12H2,(H,13,14)(H,15,16,17)
InChI Key:
MIFDYUOJMHTGQO-UHFFFAOYSA-N
SMILES:
BrCC(C(=O)Nc1ccc(c(c1)N)S(=O)(=O)O)Br
EC Number:
608-126-3
Properties
Complexity:
398
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.871g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
402.057g/mol
Monoisotopic Mass:
399.873g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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