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116206-55-4 | 1,8-Octanediol, 1-acetate 8-(4-methylbenzenesulfonate)
CAS No: 116206-55-4 Catalog No: AG000BXH MDL No:
Product Description
Catalog Number:
AG000BXH
Chemical Name:
1,8-Octanediol, 1-acetate 8-(4-methylbenzenesulfonate)
CAS Number:
116206-55-4
Molecular Formula:
C17H30O7S
Molecular Weight:
378.4809
IUPAC Name:
acetic acid;4-methylbenzenesulfonic acid;octane-1,8-diol
InChI:
InChI=1S/C8H18O2.C7H8O3S.C2H4O2/c9-7-5-3-1-2-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10;1-2(3)4/h9-10H,1-8H2;2-5H,1H3,(H,8,9,10);1H3,(H,3,4)
InChI Key:
HNWUYTYOZVTIPJ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CC(=O)O.OCCCCCCCCO
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.171g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
378.48g/mol
Monoisotopic Mass:
378.171g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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