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21080-93-3 | Propanedioic acid, 2-(3-thienyl)-, 1-(phenylmethyl) ester
CAS No: 21080-93-3 Catalog No: AG002KZK MDL No:
Product Description
Catalog Number:
AG002KZK
Chemical Name:
Propanedioic acid, 2-(3-thienyl)-, 1-(phenylmethyl) ester
CAS Number:
21080-93-3
Molecular Formula:
C14H11O4S-
Molecular Weight:
275.2997
IUPAC Name:
3-oxo-3-phenylmethoxy-2-thiophen-3-ylpropanoic acid
InChI:
InChI=1S/C14H12O4S/c15-13(16)12(11-6-7-19-9-11)14(17)18-8-10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,15,16)
InChI Key:
BCYTTWDACSKYHU-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C(c1cscc1)C(=O)OCc1ccccc1
EC Number:
244-199-4
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.046g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.306g/mol
Monoisotopic Mass:
276.046g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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