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116044-20-3 | 1-Propanol, 2-propoxy-, 1-(4-methylbenzenesulfonate)
CAS No: 116044-20-3 Catalog No: AG000BGS MDL No:
Product Description
Catalog Number:
AG000BGS
Chemical Name:
1-Propanol, 2-propoxy-, 1-(4-methylbenzenesulfonate)
CAS Number:
116044-20-3
Molecular Formula:
C13H22O5S
Molecular Weight:
290.3758
IUPAC Name:
4-methylbenzenesulfonic acid;2-propoxypropan-1-ol
InChI:
InChI=1S/C7H8O3S.C6H14O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-4-8-6(2)5-7/h2-5H,1H3,(H,8,9,10);6-7H,3-5H2,1-2H3
InChI Key:
BJMGGILYYNOISA-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCCOC(CO)C
Properties
Complexity:
252
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
290.119g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
290.374g/mol
Monoisotopic Mass:
290.119g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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