1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-nitro-2-(trichloromethylsulfanyl)isoindole-1,3-dione

2.1.2 InChI

InChI=1S/C9H3Cl3N2O4S/c10-9(11,12)19-13-7(15)4-2-1-3-5(14(17)18)6(4)8(13)16/h1-3H

2.1.3 InChI Key

RCPLHWOKWNLFBE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)SC(Cl)(Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 73771-08-1

2. 4-nitro-n-trichloromethylthiophthalimide

3. Dtxsid10224139

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₉H₃Cl₃N₂O₄S
Molecular Weight	341.6 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	109
Heavy Atom Count	19
Formal Charge	0
Complexity	436
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

CAS 73771-08-1