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126519-80-0 | 1-Hexanol, 6-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate)
CAS No: 126519-80-0 Catalog No: AG000SVH MDL No:
Product Description
Catalog Number:
AG000SVH
Chemical Name:
1-Hexanol, 6-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate)
CAS Number:
126519-80-0
Molecular Formula:
C20H28O5S
Molecular Weight:
380.4983
IUPAC Name:
4-methylbenzenesulfonic acid;6-phenylmethoxyhexan-1-ol
InChI:
InChI=1S/C13H20O2.C7H8O3S/c14-10-6-1-2-7-11-15-12-13-8-4-3-5-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,8-9,14H,1-2,6-7,10-12H2;2-5H,1H3,(H,8,9,10)
InChI Key:
VMHRJSHKGRKFLX-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.OCCCCCCOCc1ccccc1
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
380.166g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
380.499g/mol
Monoisotopic Mass:
380.166g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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