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890045-48-4 | Benzoic acid, 4-(10,10-dioxido-9-oxo-9H-thioxanthen-3-yl)-
CAS No: 890045-48-4 Catalog No: AG004624 MDL No:
Product Description
Catalog Number:
AG004624
Chemical Name:
Benzoic acid, 4-(10,10-dioxido-9-oxo-9H-thioxanthen-3-yl)-
CAS Number:
890045-48-4
Molecular Formula:
C20H12O5S
Molecular Weight:
364.3713
IUPAC Name:
4-(9,10,10-trioxothioxanthen-3-yl)benzoic acid
InChI:
InChI=1S/C20H12O5S/c21-19-15-3-1-2-4-17(15)26(24,25)18-11-14(9-10-16(18)19)12-5-7-13(8-6-12)20(22)23/h1-11H,(H,22,23)
InChI Key:
PCYAWODOQPYQOO-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)c1ccc2c(c1)S(=O)(=O)c1c(C2=O)cccc1
Properties
Complexity:
671
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
364.041g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
364.371g/mol
Monoisotopic Mass:
364.041g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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