An official website of the United States government

4-Nitro-1,3-dihydrobenzo[c]isothiazole 2,2-dioxide

PubChem CID
564328
Structure
4-Nitro-1,3-dihydrobenzo[c]isothiazole 2,2-dioxide_small.png
4-Nitro-1,3-dihydrobenzo[c]isothiazole 2,2-dioxide_3D_Structure.png
Molecular Formula
Synonyms
  • 4-Nitro-1,3-dihydrobenzo[c]isothiazole 2,2-dioxide
  • 152339-79-2
  • 4-Nitro-1,3-dihydro-2,1-benzisothiazole 2,2-dioxide
  • 4-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide
  • 4-Nitro-2,1-benzisothiazoline, 2,2-dioxide
Molecular Weight
214.20 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Nitro-1,3-dihydrobenzo[c]isothiazole 2,2-dioxide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C7H6N2O4S/c10-9(11)7-3-1-2-6-5(7)4-14(12,13)8-6/h1-3,8H,4H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

XALUWAFYGGSKOL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1C2=C(C=CC=C2[N+](=O)[O-])NS1(=O)=O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C7H6N2O4S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

152339-79-2

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
214.20 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
214.00482785 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
214.00482785 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
100Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
342
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
281021
Library
Main library
Total Peaks
48
m/z Top Peak
92
m/z 2nd Highest
214
m/z 3rd Highest
65
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
O-28-853-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

9 Information Sources

  1. EPA DSSTox
    4-Nitro-1,3-dihydro-2,1-benzisothiazole 2,2-dioxide
    https://comptox.epa.gov/dashboard/DTXSID10340383
  2. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    4-Nitro-2,1-benzisothiazoline, 2,2-dioxide
    http://www.nist.gov/srd/nist1a.cfm
  3. SpectraBase
    4-Nitro-1,3-dihydro-2,1-benzisothiazole 2,2-dioxide
    https://spectrabase.com/spectrum/8ZDJIwbVCRr
  4. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  5. Wikidata
    4-Nitro-1,3-dihydro-2,1-benzisothiazole 2,2-dioxide
    https://www.wikidata.org/wiki/Q82109987
  6. PubChem
CONTENTS