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88701-58-0 | Propanedioic acid, methyl-2-thienyl-, monoethyl ester
CAS No: 88701-58-0 Catalog No: AG0047F8 MDL No:
Product Description
Catalog Number:
AG0047F8
Chemical Name:
Propanedioic acid, methyl-2-thienyl-, monoethyl ester
CAS Number:
88701-58-0
Molecular Formula:
C10H11O4S-
Molecular Weight:
227.2569
IUPAC Name:
3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate
InChI:
InChI=1S/C10H12O4S/c1-3-14-9(13)10(2,8(11)12)7-5-4-6-15-7/h4-6H,3H2,1-2H3,(H,11,12)/p-1
InChI Key:
BNEOSSXDBVNFGD-UHFFFAOYSA-M
SMILES:
CCOC(=O)C(c1cccs1)(C(=O)[O-])C
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.038g/mol
Formal Charge:
-1
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.254g/mol
Monoisotopic Mass:
227.038g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
94.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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