2017618 SCHEMBL11066430|C14H5Cl2NO5SPubChem

NIH U.S. National Library of Medicine National Center for Biotechnology Information

OPEN
CHEMISTRY Search Compounds
D AT A B A S E

Compound Summary for CID 54339084

SCHEMBL11066430 Cite this Record

STRUCTURE PATENTS

PubChem CID: 54339084

SCHEMBL11066430; TXQQILXLBDXVOBUHFFFAOYSAN; 33,4Dichlorophenylthio5
Chemical Names:
nitrophthalic anhydride More...

Molecular Formula: C14H5Cl2NO5S

Molecular Weight: 370.156 g/mol
InChI Key: TXQQILXLBDXVOBUHFFFAOYSAN

PUBCHEM COMPOUND SCHEMBL11066430 Modify Date: 20170617; Create Date: 20111204

https://pubchem.ncbi.nlm.nih.gov/compound/54339084 1/10
2017618 SCHEMBL11066430|C14H5Cl2NO5SPubChem

Contents
1 2D Structure

2 3D Conformer

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

3.1.2 InChI

3.1.3 InChI Key

3.1.4 Canonical SMILES

3.2 Molecular Formula

3.3 Synonyms

3.3.1 DepositorSupplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

5 Related Records

5.1 Related Compounds with Annotation

5.2 Related Compounds

5.3 Substances

5.3.1 Related Substances

5.3.2 Substances by Category

6 Patents

6.1 DepositorSupplied Patent Identifiers

7 Classification

7.1 Ontologies

7.1.1 WIPO IPC

8 Information Sources

https://pubchem.ncbi.nlm.nih.gov/compound/54339084 2/10
2017618 SCHEMBL11066430|C14H5Cl2NO5SPubChem

1 2D Structure
Search Download Get Image

Magnify

from PubChem

https://pubchem.ncbi.nlm.nih.gov/compound/54339084 3/10
2017618 SCHEMBL11066430|C14H5Cl2NO5SPubChem

2 3D Conformer
Search Download Get Image

CLICK TO LOAD...

Magnify

Show Hydrogens Show Atoms Animate

from PubChem

https://pubchem.ncbi.nlm.nih.gov/compound/54339084 4/10
2017618 SCHEMBL11066430|C14H5Cl2NO5SPubChem

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

43,4dichlorophenylsulfanyl6nitro2benzofuran1,3dione
from PubChem

3.1.2 InChI

InChI=1S/C14H5Cl2NO5S/c15921751091623114617202138121114192213818/h15H
from PubChem

3.1.3 InChI Key

TXQQILXLBDXVOBUHFFFAOYSAN
from PubChem

3.1.4 Canonical SMILES

C1=CC=CC=C1SC2=C3C=CC=C2[N+]=O[O]C=OOC3=OClCl
from PubChem

3.2 Molecular Formula

C14H5Cl2NO5S
from PubChem

3.3 Synonyms

3.3.1 DepositorSupplied Synonyms

1. SCHEMBL11066430
2. TXQQILXLBDXVOBUHFFFAOYSAN
3. 33,4Dichlorophenylthio5nitrophthalic anhydride

from PubChem

https://pubchem.ncbi.nlm.nih.gov/compound/54339084 5/10
2017618 SCHEMBL11066430|C14H5Cl2NO5SPubChem

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name Property Value

Molecular Weight 370.156 g/mol

Hydrogen Bond Donor Count 0

Hydrogen Bond Acceptor Count 6

Rotatable Bond Count 2

Complexity 528

AAADcYByOABGAAAAAAAAAAAAAAAAASAAAAAwYAA
AAAAAAEgBQAAAHgYEAAAADAqB2CAwyYAQRAiJAiTS
CACTVS Substructure Key Fingerprint
SwCCAAAkDxAoilkAbsoIJjKht5mCMQRkwAEo6Ye/2aGei
AIAwDAUAAQQBAGAYCgACAAAAAAA

Topological Polar Surface Area 115 A^2

Monoisotopic Mass 368.927 g/mol

Exact Mass 368.927 g/mol

XLogP3AA 4.4

Compound Is Canonicalized true

Formal Charge 0

Heavy Atom Count 23

Defined Atom Stereocenter Count 0

Undefined Atom Stereocenter Count 0

Defined Bond Stereocenter Count 0

Undefined Bond Stereocenter Count 0

Isotope Atom Count 0

CovalentlyBonded Unit Count 1

from PubChem

https://pubchem.ncbi.nlm.nih.gov/compound/54339084 6/10
2017618 SCHEMBL11066430|C14H5Cl2NO5SPubChem

5 Related Records

5.1 Related Compounds with Annotation

CLICK TO LOAD...

from PubChem

5.2 Related Compounds

Similar Compounds 2 records

Similar Conformers 110 records

from PubChem

5.3 Substances

5.3.1 Related Substances

Same 3 records

from PubChem

5.3.2 Substances by Category

CLICK TO LOAD...

from PubChem

https://pubchem.ncbi.nlm.nih.gov/compound/54339084 7/10
2017618 SCHEMBL11066430|C14H5Cl2NO5SPubChem

6 Patents

6.1 DepositorSupplied Patent Identifiers

CLICK TO LOAD...

from PubChem

https://pubchem.ncbi.nlm.nih.gov/compound/54339084 8/10
2017618 SCHEMBL11066430|C14H5Cl2NO5SPubChem

7 Classification

7.1 Ontologies

7.1.1 WIPO IPC

CLICK TO LOAD...

from WIPO

https://pubchem.ncbi.nlm.nih.gov/compound/54339084 9/10
2017618 SCHEMBL11066430|C14H5Cl2NO5SPubChem

8 Information Sources
1. PubChem
Data deposited in or computed by PubChem
https://pubchem.ncbi.nlm.nih.gov https://pubchem.ncbi.nlm.nih.gov

2. WIPO /source/WIPO
International Patent Classification
http://www.wipo.int/classifications/ipc/ http://www.wipo.int/classifications/ipc/

https://pubchem.ncbi.nlm.nih.gov/compound/54339084 10/10