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87694-29-9 | 8H-Indeno[2,1-b]thiophene-3-carboxylic acid, 8-oxo-2-phenyl-
CAS No: 87694-29-9 Catalog No: AG004NS2 MDL No:
Product Description
Catalog Number:
AG004NS2
Chemical Name:
8H-Indeno[2,1-b]thiophene-3-carboxylic acid, 8-oxo-2-phenyl-
CAS Number:
87694-29-9
Molecular Formula:
C18H10O3S
Molecular Weight:
306.3352
IUPAC Name:
4-oxo-2-phenylindeno[2,1-b]thiophene-1-carboxylic acid
InChI:
InChI=1S/C18H10O3S/c19-15-12-9-5-4-8-11(12)13-14(18(20)21)16(22-17(13)15)10-6-2-1-3-7-10/h1-9H,(H,20,21)
InChI Key:
GCXINOLSFJXZOJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(sc2c1c1ccccc1C2=O)c1ccccc1
Properties
Complexity:
471
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.035g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
306.335g/mol
Monoisotopic Mass:
306.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
82.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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