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89050-51-1 | 2,8-Thianthrenedicarboxylic acid, diethyl ester
CAS No: 89050-51-1 Catalog No: AG0041N3 MDL No:
Product Description
Catalog Number:
AG0041N3
Chemical Name:
2,8-Thianthrenedicarboxylic acid, diethyl ester
CAS Number:
89050-51-1
Molecular Formula:
C18H16O4S2
Molecular Weight:
360.4472
IUPAC Name:
diethyl thianthrene-2,8-dicarboxylate
InChI:
InChI=1S/C18H16O4S2/c1-3-21-17(19)11-5-7-13-15(9-11)24-16-10-12(18(20)22-4-2)6-8-14(16)23-13/h5-10H,3-4H2,1-2H3
InChI Key:
BGBGEKGCJWZIBU-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc2c(c1)Sc1c(S2)ccc(c1)C(=O)OCC
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.049g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.442g/mol
Monoisotopic Mass:
360.049g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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