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Home > Other Heterocycles > 1414860-36-8
1414860-36-8 | 3-oxa-6-azabicyclo[3.1.1]heptane, 4-methylbenzene-1-sulfonic acid
CAS No: 1414860-36-8 Catalog No: AG01B9G9 MDL No:MFCD28383857
Product Description
Catalog Number:
AG01B9G9
Chemical Name:
3-oxa-6-azabicyclo[3.1.1]heptane, 4-methylbenzene-1-sulfonic acid
CAS Number:
1414860-36-8
Molecular Formula:
C12H17NO4S
Molecular Weight:
271.3327
MDL Number:
MFCD28383857
IUPAC Name:
4-methylbenzenesulfonic acid;3-oxa-6-azabicyclo[3.1.1]heptane
InChI:
InChI=1S/C7H8O3S.C5H9NO/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:
LNDVYWDVZUQJSB-UHFFFAOYSA-N
SMILES:
O1CC2CC(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:
271.088g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
271.331g/mol
Monoisotopic Mass:
271.088g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
84A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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