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Home > Other Heterocycles > 1520084-22-3
1520084-22-3 | 3-Thia-6-Azabicyclo[3.1.1]Heptane 3,3-Dioxide 4-Methylbenzenesulfonate
CAS No: 1520084-22-3 Catalog No: AG00HXXH MDL No:MFCD28991878
Product Description
Catalog Number:
AG00HXXH
Chemical Name:
3-Thia-6-Azabicyclo[3.1.1]Heptane 3,3-Dioxide 4-Methylbenzenesulfonate
CAS Number:
1520084-22-3
Molecular Formula:
C12H17NO5S2
Molecular Weight:
319.3971
MDL Number:
MFCD28991878
IUPAC Name:
3λ6-thia-6-azabicyclo[3.1.1]heptane 3,3-dioxide;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H8O3S.C5H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10;7-9(8)2-4-1-5(3-9)6-4/h2-5H,1H3,(H,8,9,10);4-6H,1-3H2
InChI Key:
RAOHCDJEFCJOEX-UHFFFAOYSA-N
SMILES:
O=S1(=O)CC2CC(C1)N2.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.055g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
319.39g/mol
Monoisotopic Mass:
319.055g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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