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122718-21-2 | Propanoic acid, 2-hydroxy-3-[[(4-methoxyphenyl)methyl]thio]-
CAS No: 122718-21-2 Catalog No: AG000J1M MDL No:
Product Description
Catalog Number:
AG000J1M
Chemical Name:
Propanoic acid, 2-hydroxy-3-[[(4-methoxyphenyl)methyl]thio]-
CAS Number:
122718-21-2
Molecular Formula:
C11H14O4S
Molecular Weight:
242.2915
IUPAC Name:
2-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
InChI:
InChI=1S/C11H14O4S/c1-15-9-4-2-8(3-5-9)6-16-7-10(12)11(13)14/h2-5,10,12H,6-7H2,1H3,(H,13,14)
InChI Key:
KFSAEDJYMJWNLE-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CSCC(C(=O)O)O
Properties
Complexity:
214
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.061g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
242.289g/mol
Monoisotopic Mass:
242.061g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
92.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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