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1280210-80-1 | Pyrrolo[3,4-c]pyrazole, 2,4,5,6-tetrahydro-2-(methylsulfonyl)-, benzenesulfonate (1:1)
CAS No: 1280210-80-1 Catalog No: AG000XPB MDL No:MFCD28144046
Product Description
Catalog Number:
AG000XPB
Chemical Name:
Pyrrolo[3,4-c]pyrazole, 2,4,5,6-tetrahydro-2-(methylsulfonyl)-, benzenesulfonate (1:1)
CAS Number:
1280210-80-1
Molecular Formula:
C12H15N3O5S2
Molecular Weight:
345.3946
MDL Number:
MFCD28144046
IUPAC Name:
benzenesulfonic acid;2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
InChI:
InChI=1S/C6H9N3O2S.C6H6O3S/c1-12(10,11)9-4-5-2-7-3-6(5)8-9;7-10(8,9)6-4-2-1-3-5-6/h4,7H,2-3H2,1H3;1-5H,(H,7,8,9)
InChI Key:
PKMDOTHXIGJTKH-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)n1nc2c(c1)CNC2.OS(=O)(=O)c1ccccc1
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.045g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
345.388g/mol
Monoisotopic Mass:
345.045g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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