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23453-98-7 | Benzenesulfonic acid, 4-bromo-, 3-methoxy-1,3-dimethylbutyl ester
CAS No: 23453-98-7 Catalog No: AG002NAE MDL No:
Product Description
Catalog Number:
AG002NAE
Chemical Name:
Benzenesulfonic acid, 4-bromo-, 3-methoxy-1,3-dimethylbutyl ester
CAS Number:
23453-98-7
Molecular Formula:
C13H19BrO4S
Molecular Weight:
351.2566
IUPAC Name:
(4-methoxy-4-methylpentan-2-yl) 4-bromobenzenesulfonate
InChI:
InChI=1S/C13H19BrO4S/c1-10(9-13(2,3)17-4)18-19(15,16)12-7-5-11(14)6-8-12/h5-8,10H,9H2,1-4H3
InChI Key:
PMRGKKKILGALMX-UHFFFAOYSA-N
SMILES:
COC(CC(OS(=O)(=O)c1ccc(cc1)Br)C)(C)C
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.019g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
351.255g/mol
Monoisotopic Mass:
350.019g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
61A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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