1,1'-Sulfonylbis(3-isothiocyanatobenzene)
PubChem CID
284731
Structure
Molecular Formula
Synonyms
- 40939-76-2
- NSC140911
- 1,1'-sulfonylbis(3-isothiocyanatobenzene)
- bis(3-Isothiocyanatophenyl)sulphone
- NCIMech_000641
Molecular Weight
332.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2025-01-11
Chemical Structure Depiction
1-isothiocyanato-3-(3-isothiocyanatophenyl)sulfonylbenzene
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C14H8N2O2S3/c17-21(18,13-5-1-3-11(7-13)15-9-19)14-6-2-4-12(8-14)16-10-20/h1-8H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
ATUCPLJJYLRXIH-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N=C=S)N=C=S
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H8N2O2S3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
40939-76-2
- 40939-76-2
- NSC140911
- 1,1'-sulfonylbis(3-isothiocyanatobenzene)
- bis(3-Isothiocyanatophenyl)sulphone
- NCIMech_000641
- CHEMBL1982931
- DTXSID10301075
- CCG-35744
- NSC-140911
- 3,3'-sulfonylbis(isothiocyanatobenzene)
- NCI60_000899
- PD011852
- Benzene,1,1-sulfonylbis[3-isothiocyanato-
- DS-006724
- Isothiocyanic acid, sulfonyldi-m-phenylene ester
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
332.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
331.97479102 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
331.97479102 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
131 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
513
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSTox1,1'-sulfonylbis(3-isothiocyanatobenzene)https://comptox.epa.gov/dashboard/DTXSID10301075
- Wikidata1,1'-sulfonylbis(3-isothiocyanatobenzene)https://www.wikidata.org/wiki/Q82044630
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS