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88735-12-0 | 4H-1-Benzothiopyran-4-one, 3-(acetyloxy)-2-bromo-
CAS No: 88735-12-0 Catalog No: AG004685 MDL No:
Product Description
Catalog Number:
AG004685
Chemical Name:
4H-1-Benzothiopyran-4-one, 3-(acetyloxy)-2-bromo-
CAS Number:
88735-12-0
Molecular Formula:
C11H7BrO3S
Molecular Weight:
299.1405
IUPAC Name:
(2-bromo-4-oxothiochromen-3-yl) acetate
InChI:
InChI=1S/C11H7BrO3S/c1-6(13)15-10-9(14)7-4-2-3-5-8(7)16-11(10)12/h2-5H,1H3
InChI Key:
ZKHWQVHWDBOPDP-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1c(Br)sc2c(c1=O)cccc2
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.93g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.138g/mol
Monoisotopic Mass:
297.93g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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