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144447-24-5 | 3-Buten-1-ol, 3-bromo-, 1-(4-methylbenzenesulfonate)
CAS No: 144447-24-5 Catalog No: AG001JJT MDL No:
Product Description
Catalog Number:
AG001JJT
Chemical Name:
3-Buten-1-ol, 3-bromo-, 1-(4-methylbenzenesulfonate)
CAS Number:
144447-24-5
Molecular Formula:
C11H15BrO4S
Molecular Weight:
323.2034
IUPAC Name:
3-bromobut-3-en-1-ol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H8O3S.C4H7BrO/c1-6-2-4-7(5-3-6)11(8,9)10;1-4(5)2-3-6/h2-5H,1H3,(H,8,9,10);6H,1-3H2
InChI Key:
VVCZIIXQEBKHPE-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.OCCC(=C)Br
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.987g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
323.201g/mol
Monoisotopic Mass:
321.987g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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