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122248-46-8 | 2-Penten-1-ol, 1-(4-methylbenzenesulfonate), (2Z)-
CAS No: 122248-46-8 Catalog No: AG001702 MDL No:
Product Description
Catalog Number:
AG001702
Chemical Name:
2-Penten-1-ol, 1-(4-methylbenzenesulfonate), (2Z)-
CAS Number:
122248-46-8
Molecular Formula:
C12H18O4S
Molecular Weight:
258.3339
IUPAC Name:
4-methylbenzenesulfonic acid;pent-2-en-1-ol
InChI:
InChI=1S/C7H8O3S.C5H10O/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5-6/h2-5H,1H3,(H,8,9,10);3-4,6H,2,5H2,1H3
InChI Key:
KENNIYACJKXRFF-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CC/C=C\CO
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.093g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
258.332g/mol
Monoisotopic Mass:
258.093g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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