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162134-08-9 | 1-Hexanol, 6-bromo-, 1-(4-methylbenzenesulfonate)
CAS No: 162134-08-9 Catalog No: AG001SS7 MDL No:
Product Description
Catalog Number:
AG001SS7
Chemical Name:
1-Hexanol, 6-bromo-, 1-(4-methylbenzenesulfonate)
CAS Number:
162134-08-9
Molecular Formula:
C13H21BrO4S
Molecular Weight:
353.2724
IUPAC Name:
6-bromohexan-1-ol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H8O3S.C6H13BrO/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-3-1-2-4-6-8/h2-5H,1H3,(H,8,9,10);8H,1-6H2
InChI Key:
BDCFCKORMNJQMO-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.OCCCCCCBr
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.034g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
353.271g/mol
Monoisotopic Mass:
352.034g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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