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126084-22-8 | 9H-Thioxanthene-3,4-dicarboxylic acid, 9-oxo-, 3,4-dioctyl ester
CAS No: 126084-22-8 Catalog No: AG000RF9 MDL No:
Product Description
Catalog Number:
AG000RF9
Chemical Name:
9H-Thioxanthene-3,4-dicarboxylic acid, 9-oxo-, 3,4-dioctyl ester
CAS Number:
126084-22-8
Molecular Formula:
C31H40O5S
Molecular Weight:
524.7113
IUPAC Name:
dioctyl 9-oxothioxanthene-3,4-dicarboxylate
InChI:
InChI=1S/C31H40O5S/c1-3-5-7-9-11-15-21-35-30(33)24-19-20-25-28(32)23-17-13-14-18-26(23)37-29(25)27(24)31(34)36-22-16-12-10-8-6-4-2/h13-14,17-20H,3-12,15-16,21-22H2,1-2H3
InChI Key:
CLQPEECLTSMJMY-UHFFFAOYSA-N
SMILES:
CCCCCCCCOC(=O)c1ccc2c(c1C(=O)OCCCCCCCC)sc1c(c2=O)cccc1
Properties
Complexity:
710
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
524.26g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
524.716g/mol
Monoisotopic Mass:
524.26g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
95A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10
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