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136865-46-8 | Pentanedioic acid, 2-[[(3,4-dichlorophenyl)thio]methyl]-
CAS No: 136865-46-8 Catalog No: AG0012IC MDL No:
Product Description
Catalog Number:
AG0012IC
Chemical Name:
Pentanedioic acid, 2-[[(3,4-dichlorophenyl)thio]methyl]-
CAS Number:
136865-46-8
Molecular Formula:
C12H12Cl2O4S
Molecular Weight:
323.1923
IUPAC Name:
2-[(3,4-dichlorophenyl)sulfanylmethyl]pentanedioic acid
InChI:
InChI=1S/C12H12Cl2O4S/c13-9-3-2-8(5-10(9)14)19-6-7(12(17)18)1-4-11(15)16/h2-3,5,7H,1,4,6H2,(H,15,16)(H,17,18)
InChI Key:
JNRJUDKSOVDRCZ-UHFFFAOYSA-N
SMILES:
OC(=O)CCC(C(=O)O)CSc1ccc(c(c1)Cl)Cl
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.983g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
323.184g/mol
Monoisotopic Mass:
321.983g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
99.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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