Cas no 70415-93-9 ( )
structure
Product Name:
CAS No:70415-93-9
MF:C18H13NO6S2
MW:403.42892241478
CID:975099
PubChem ID:304534
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 1,1'-[(2-Nitro-1,4-phenylene)disulfonyl]dibenzene
- 70415-93-9
- NSC-196868
- NSC196868
- DTXSID30307933
-
-
- Inchi： 1S/C18H13NO6S2/c20-19(21)17-13-16(26(22,23)14-7-3-1-4-8-14)11-12-18(17)27(24,25)15-9-5-2-6-10-15/h1-13H
- InChI Key： RTIVSONYWJOMRH-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1)(C1C=CC(=CC=1[N+](=O)[O-])S(C1C=CC=CC=1)(=O)=O)(=O)=O
Computed Properties
- Exact Mass: 403.01849
- Monoisotopic Mass: 403.018
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 27
- Rotatable Bond Count: 4
- Complexity: 719
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.5
- Topological Polar Surface Area: 131?2
Experimental Properties
- Density: 1.451
- Boiling Point: 636.2°C at 760 mmHg
- Flash Point: 338.6°C
- Refractive Index: 1.637
- PSA: 111.42
Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
-
Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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