Cas no 25297-83-0 (Benzenesulfonic acid,4-nitro-, 1,3-propanediyl ester (9CI))
25297-83-0 structure
Product Name:Benzenesulfonic acid,4-nitro-, 1,3-propanediyl ester (9CI)
CAS No:25297-83-0
MF:C15H14N2O10S2
MW:446.409061908722
CID:272620
PubChem ID:135743
Update Time:2025-04-19
Benzenesulfonic acid,4-nitro-, 1,3-propanediyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
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- Benzenesulfonic acid,4-nitro-, 1,3-propanediyl ester (9CI)
- Propane-1,3-diyl bis(4-nitrobenzene-1-sulfonate)
- DTXSID00948135
- Benzenesulfonic acid, 4-nitro-, 1,3-propanediyl ester
- 25297-83-0
-
- Inchi： 1S/C15H14N2O10S2/c18-16(19)12-2-6-14(7-3-12)28(22,23)26-10-1-11-27-29(24,25)15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2
- InChI Key： FZAWXVRAAXEYGI-UHFFFAOYSA-N
- SMILES： S(C1C=CC(=CC=1)[N+](=O)[O-])(=O)(=O)OCCCOS(C1C=CC(=CC=1)[N+](=O)[O-])(=O)=O
Computed Properties
- Exact Mass: 446.00902
- Monoisotopic Mass: 446.008986
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 29
- Rotatable Bond Count: 8
- Complexity: 694
- 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
- Topological Polar Surface Area: 195
- XLogP3: 2.2
Experimental Properties
- Density: 1.556
- Boiling Point: 670.1°C at 760 mmHg
- Flash Point: 359°C
- Refractive Index: 1.603
- PSA: 173.02
Benzenesulfonic acid,4-nitro-, 1,3-propanediyl ester (9CI) Related Literature
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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