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100419-71-4 | 3-Octyn-1-ol, 1-(4-methylbenzenesulfonate)
CAS No: 100419-71-4 Catalog No: AG0001Y2 MDL No:
Product Description
Catalog Number:
AG0001Y2
Chemical Name:
3-Octyn-1-ol, 1-(4-methylbenzenesulfonate)
CAS Number:
100419-71-4
Molecular Formula:
C15H22O4S
Molecular Weight:
298.3978
IUPAC Name:
4-methylbenzenesulfonic acid;oct-3-yn-1-ol
InChI:
InChI=1S/C8H14O.C7H8O3S/c1-2-3-4-5-6-7-8-9;1-6-2-4-7(5-3-6)11(8,9)10/h9H,2-4,7-8H2,1H3;2-5H,1H3,(H,8,9,10)
InChI Key:
NOXHLJNQRSIBIN-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCCCC#CCCO
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.124g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
298.397g/mol
Monoisotopic Mass:
298.124g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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