3-Acetyl-2-Iodylbenzoic Acid

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-acetyl-2-iodylbenzoic acid

2.1.2 InChI

InChI=1S/C9H7IO5/c1-5(11)6-3-2-4-7(9(12)13)8(6)10(14)15/h2-4H,1H3,(H,12,13)

2.1.3 InChI Key

UOCWTEDNAPOFAL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=C(C(=CC=C1)C(=O)O)I(=O)=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl8464336

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₉H₇IO₅
Molecular Weight	322.05 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	321.93382 g/mol
Monoisotopic Mass	321.93382 g/mol
Topological Polar Surface Area	88.5 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	333
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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