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89039-94-1 | Propanoic acid, 2-bromo-, 2-[[(4-methoxyphenyl)methyl]thio]ethyl ester
CAS No: 89039-94-1 Catalog No: AG0043BT MDL No:
Product Description
Catalog Number:
AG0043BT
Chemical Name:
Propanoic acid, 2-bromo-, 2-[[(4-methoxyphenyl)methyl]thio]ethyl ester
CAS Number:
89039-94-1
Molecular Formula:
C13H17BrO3S
Molecular Weight:
333.2413
IUPAC Name:
2-[(4-methoxyphenyl)methylsulfanyl]ethyl 2-bromopropanoate
InChI:
InChI=1S/C13H17BrO3S/c1-10(14)13(15)17-7-8-18-9-11-3-5-12(16-2)6-4-11/h3-6,10H,7-9H2,1-2H3
InChI Key:
PSCNRVYEYFMWEW-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CSCCOC(=O)C(Br)C
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.008g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.24g/mol
Monoisotopic Mass:
332.008g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
60.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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