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100059-52-7 | Benzoic acid, 4,5-diethoxy-2-mercapto-
CAS No: 100059-52-7 Catalog No: AG0000SK MDL No:
Product Description
Catalog Number:
AG0000SK
Chemical Name:
Benzoic acid, 4,5-diethoxy-2-mercapto-
CAS Number:
100059-52-7
Molecular Formula:
C11H14O4S
Molecular Weight:
242.2915
IUPAC Name:
4,5-diethoxy-2-sulfanylbenzoic acid
InChI:
InChI=1S/C11H14O4S/c1-3-14-8-5-7(11(12)13)10(16)6-9(8)15-4-2/h5-6,16H,3-4H2,1-2H3,(H,12,13)
InChI Key:
GYQXMBQMWUBFJR-UHFFFAOYSA-N
SMILES:
CCOc1cc(C(=O)O)c(cc1OCC)S
Properties
Complexity:
234
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:
5
Topological Polar Surface Area:
56.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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