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88357-11-3 | Propanoic acid, 3-[(4-formylphenyl)thio]-, methyl ester
CAS No: 88357-11-3 Catalog No: AG0046HK MDL No:
Product Description
Catalog Number:
AG0046HK
Chemical Name:
Propanoic acid, 3-[(4-formylphenyl)thio]-, methyl ester
CAS Number:
88357-11-3
Molecular Formula:
C11H12O3S
Molecular Weight:
224.2762
IUPAC Name:
methyl 3-(4-formylphenyl)sulfanylpropanoate
InChI:
InChI=1S/C11H12O3S/c1-14-11(13)6-7-15-10-4-2-9(8-12)3-5-10/h2-5,8H,6-7H2,1H3
InChI Key:
ZSLPGCLWVLETBT-UHFFFAOYSA-N
SMILES:
COC(=O)CCSc1ccc(cc1)C=O
Properties
Complexity:
210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.051g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.274g/mol
Monoisotopic Mass:
224.051g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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