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86556-19-6 | 1,3-Dioxane-5-methanol, 5-ethyl-, 4-methylbenzenesulfonate
CAS No: 86556-19-6 Catalog No: AG004ULD MDL No:
Product Description
Catalog Number:
AG004ULD
Chemical Name:
1,3-Dioxane-5-methanol, 5-ethyl-, 4-methylbenzenesulfonate
CAS Number:
86556-19-6
Molecular Formula:
C14H22O6S
Molecular Weight:
318.3859
IUPAC Name:
(5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H8O3S.C7H14O3/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-7(3-8)4-9-6-10-5-7/h2-5H,1H3,(H,8,9,10);8H,2-6H2,1H3
InChI Key:
LDGNGZHHEMUQAY-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCC1(CO)COCOC1
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.114g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
318.384g/mol
Monoisotopic Mass:
318.114g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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