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116077-17-9 | Propanoic acid, 3-[(carboxymethyl)thio]-2-chloro-, 1-methyl ester
CAS No: 116077-17-9 Catalog No: AG000BJY MDL No:
Product Description
Catalog Number:
AG000BJY
Chemical Name:
Propanoic acid, 3-[(carboxymethyl)thio]-2-chloro-, 1-methyl ester
CAS Number:
116077-17-9
Molecular Formula:
C6H9ClO4S
Molecular Weight:
212.6513
IUPAC Name:
2-(2-chloro-3-methoxy-3-oxopropyl)sulfanylacetic acid
InChI:
InChI=1S/C6H9ClO4S/c1-11-6(10)4(7)2-12-3-5(8)9/h4H,2-3H2,1H3,(H,8,9)
InChI Key:
BHRNFVHLYLSYNY-UHFFFAOYSA-N
SMILES:
COC(=O)C(CSCC(=O)O)Cl
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.991g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
212.644g/mol
Monoisotopic Mass:
211.991g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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