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19859-09-7 | 1,2-Ethanediol, 1-acetate 2-(4-methylbenzenesulfonate)
CAS No: 19859-09-7 Catalog No: AG002BMQ MDL No:
Product Description
Catalog Number:
AG002BMQ
Chemical Name:
1,2-Ethanediol, 1-acetate 2-(4-methylbenzenesulfonate)
CAS Number:
19859-09-7
Molecular Formula:
C11H18O7S
Molecular Weight:
294.3214
IUPAC Name:
acetic acid;ethane-1,2-diol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H8O3S.C2H4O2.C2H6O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2(3)4;3-1-2-4/h2-5H,1H3,(H,8,9,10);1H3,(H,3,4);3-4H,1-2H2
InChI Key:
RMBIXDMMQSCGJL-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CC(=O)O.OCCO
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.077g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
294.318g/mol
Monoisotopic Mass:
294.077g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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