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128338-14-7 | 1,2-Benzenedicarboxylic acid, 1-(2-mercaptoethyl) ester
CAS No: 128338-14-7 Catalog No: AG000XZ7 MDL No:
Product Description
Catalog Number:
AG000XZ7
Chemical Name:
1,2-Benzenedicarboxylic acid, 1-(2-mercaptoethyl) ester
CAS Number:
128338-14-7
Molecular Formula:
C10H9O4S-
Molecular Weight:
225.2411
IUPAC Name:
2-(2-sulfanylethoxycarbonyl)benzoate
InChI:
InChI=1S/C10H10O4S/c11-9(12)7-3-1-2-4-8(7)10(13)14-5-6-15/h1-4,15H,5-6H2,(H,11,12)/p-1
InChI Key:
DGRYACMEOQDLGP-UHFFFAOYSA-M
SMILES:
SCCOC(=O)c1ccccc1C(=O)[O-]
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.022g/mol
Formal Charge:
-1
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.238g/mol
Monoisotopic Mass:
225.022g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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