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Home > Nitro Compounds > 29391-14-8
29391-14-8 | Benzenesulfonic acid, 3-nitro-, compd. with phenylmethyl carbamimidothioate (1:1)
CAS No: 29391-14-8 Catalog No: AG002Y9B MDL No:
Product Description
Catalog Number:
AG002Y9B
Chemical Name:
Benzenesulfonic acid, 3-nitro-, compd. with phenylmethyl carbamimidothioate (1:1)
CAS Number:
29391-14-8
Molecular Formula:
C14H15N3O5S2
Molecular Weight:
369.4160
IUPAC Name:
benzyl carbamimidothioate;3-nitrobenzenesulfonic acid
InChI:
InChI=1S/C8H10N2S.C6H5NO5S/c9-8(10)11-6-7-4-2-1-3-5-7;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-5H,6H2,(H3,9,10);1-4H,(H,10,11,12)
InChI Key:
OSUCRCFVQWJBNL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)S(=O)(=O)O.NC(=N)SCc1ccccc1
NSC Number:
85576
Properties
Complexity:
417
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
369.045g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
369.41g/mol
Monoisotopic Mass:
369.045g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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