200,000+ products from a single source!
sales@angenechem.com
100700-27-4 | Benzenesulfonic acid, 2,4,6-trinitro-, compd. with 4-[bis(2-chloroethyl)amino]butanoic acid (1:1)
CAS No: 100700-27-4 Catalog No: AG0002O6 MDL No:
Product Description
Catalog Number:
AG0002O6
Chemical Name:
Benzenesulfonic acid, 2,4,6-trinitro-, compd. with 4-[bis(2-chloroethyl)amino]butanoic acid (1:1)
CAS Number:
100700-27-4
Molecular Formula:
C14H18Cl2N4O11S
Molecular Weight:
521.2839
IUPAC Name:
3-carboxypropyl-bis(2-chloroethyl)azanium;2,4,6-trinitrobenzenesulfonate
InChI:
InChI=1S/C8H15Cl2NO2.C6H3N3O9S/c9-3-6-11(7-4-10)5-1-2-8(12)13;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-7H2,(H,12,13);1-2H,(H,16,17,18)
InChI Key:
RTUWHVZDCCZSAZ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-].ClCCN(CCCC(=O)O)CCCl
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
520.007g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
521.275g/mol
Monoisotopic Mass:
520.007g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
245A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.