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136865-47-9 | Pentanedioic acid, 2-[[(3,5-dichlorophenyl)thio]methyl]-, 5-methyl ester
CAS No: 136865-47-9 Catalog No: AG0012IB MDL No:
Product Description
Catalog Number:
AG0012IB
Chemical Name:
Pentanedioic acid, 2-[[(3,5-dichlorophenyl)thio]methyl]-, 5-methyl ester
CAS Number:
136865-47-9
Molecular Formula:
C13H13Cl2O4S-
Molecular Weight:
336.2109
IUPAC Name:
2-[(3,5-dichlorophenyl)sulfanylmethyl]-5-methoxy-5-oxopentanoate
InChI:
InChI=1S/C13H14Cl2O4S/c1-19-12(16)3-2-8(13(17)18)7-20-11-5-9(14)4-10(15)6-11/h4-6,8H,2-3,7H2,1H3,(H,17,18)/p-1
InChI Key:
FXNYVVFXKHIUBI-UHFFFAOYSA-M
SMILES:
COC(=O)CCC(C(=O)[O-])CSc1cc(Cl)cc(c1)Cl
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.991g/mol
Formal Charge:
-1
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.203g/mol
Monoisotopic Mass:
334.991g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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