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Home > Other Heterocycles > 91461-78-8
91461-78-8 | Bicyclo[2.2.1]heptan-2-ol, 7,7-dimethyl-, 4-methylbenzenesulfonate
CAS No: 91461-78-8 Catalog No: AG006AAB MDL No:
Product Description
Catalog Number:
AG006AAB
Chemical Name:
Bicyclo[2.2.1]heptan-2-ol, 7,7-dimethyl-, 4-methylbenzenesulfonate
CAS Number:
91461-78-8
Molecular Formula:
C16H24O4S
Molecular Weight:
312.4244
IUPAC Name:
7,7-dimethylbicyclo[2.2.1]heptan-2-ol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C9H16O.C7H8O3S/c1-9(2)6-3-4-7(9)8(10)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h6-8,10H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChI Key:
NWZKNXNNACRFII-UHFFFAOYSA-N
SMILES:
OC1CC2C(C1CC2)(C)C.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.14g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
312.424g/mol
Monoisotopic Mass:
312.14g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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