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189010-02-4 | Hexanoic acid, 6-bromo-6-(phenylsulfonyl)-, methyl ester
CAS No: 189010-02-4 Catalog No: AG002HPA MDL No:
Product Description
Catalog Number:
AG002HPA
Chemical Name:
Hexanoic acid, 6-bromo-6-(phenylsulfonyl)-, methyl ester
CAS Number:
189010-02-4
Molecular Formula:
C13H17BrO4S
Molecular Weight:
349.2407
IUPAC Name:
methyl 6-(benzenesulfonyl)-6-bromohexanoate
InChI:
InChI=1S/C13H17BrO4S/c1-18-13(15)10-6-5-9-12(14)19(16,17)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChI Key:
QCFNLMGCKYAGPA-UHFFFAOYSA-N
SMILES:
COC(=O)CCCCC(S(=O)(=O)c1ccccc1)Br
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.003g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
349.239g/mol
Monoisotopic Mass:
348.003g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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