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Home Sulfos 3-Thia-6-Azabicyclo[3.1.1]Heptane 4-Methylbenzenesulfonate

3-Thia-6-Azabicyclo[3.1.1]Heptane 4-Methylbenzenesulfonate

CAS No.:
1520084-15-4
Catalog Number:
AG00HXXF
Molecular Formula:
C12H17NO3S2
Molecular Weight:
287.3983
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Product Description
Catalog Number:
AG00HXXF
Chemical Name:
3-Thia-6-Azabicyclo[3.1.1]Heptane 4-Methylbenzenesulfonate
CAS Number:
1520084-15-4
Molecular Formula:
C12H17NO3S2
Molecular Weight:
287.3983
MDL Number:
MFCD28991879
IUPAC Name:
4-methylbenzenesulfonic acid;3-thia-6-azabicyclo[3.1.1]heptane
InChI:
InChI=1S/C7H8O3S.C5H9NS/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-2-7-3-5(1)6-4/h2-5H,1H3,(H,8,9,10);4-6H,1-3H2
InChI Key:
LSDHGZFOOOXANT-UHFFFAOYSA-N
SMILES:
S1CC2CC(C1)N2.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
283  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.065g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
287.392g/mol
Monoisotopic Mass:
287.065g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
Properties