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Home > Other Heterocycles > 81472-47-1
81472-47-1 | Bicyclo[2.2.2]octane-1-methanol, 4-pentyl-, 4-methylbenzenesulfonate
CAS No: 81472-47-1 Catalog No: AG00599Q MDL No:
Product Description
Catalog Number:
AG00599Q
Chemical Name:
Bicyclo[2.2.2]octane-1-methanol, 4-pentyl-, 4-methylbenzenesulfonate
CAS Number:
81472-47-1
Molecular Formula:
C21H34O4S
Molecular Weight:
382.5573
IUPAC Name:
4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol
InChI:
InChI=1S/C14H26O.C7H8O3S/c1-2-3-4-5-13-6-9-14(12-15,10-7-13)11-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h15H,2-12H2,1H3;2-5H,1H3,(H,8,9,10)
InChI Key:
FWKDSERIMMJUEN-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCCCCC12CCC(CC1)(CC2)CO
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.218g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
382.559g/mol
Monoisotopic Mass:
382.218g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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