Cas no 33420-15-4 (Benzenesulfonic acid, 4-nitro-, propyl ester)
33420-15-4 structure
Product Name:Benzenesulfonic acid, 4-nitro-, propyl ester
CAS No:33420-15-4
MF:C9H11NO5S
MW:245.252341508865
CID:1457878
PubChem ID:10083227
Update Time:2025-04-20
Benzenesulfonic acid, 4-nitro-, propyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenesulfonic acid, 4-nitro-, propyl ester
- n-propyl 4-nitrobenzenesulfonate
- 33420-15-4
- propyl 4-nitrobenzenesulfonate
-
- Inchi： 1S/C9H11NO5S/c1-2-7-15-16(13,14)9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3
- InChI Key： HHBBAZABXFAGSA-UHFFFAOYSA-N
- SMILES： S(C1C=CC(=CC=1)[N+](=O)[O-])(=O)(=O)OCCC
Computed Properties
- Exact Mass: 245.03583
- Monoisotopic Mass: 245.03579362g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 321
- 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: 1.9
- Topological Polar Surface Area: 97.6?2
Experimental Properties
- PSA: 86.51
Benzenesulfonic acid, 4-nitro-, propyl ester Related Literature
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Vitaly Gurylev,Chung-Yi Su,Tsong-Pyng Perng Phys. Chem. Chem. Phys., 2016,18, 16033-16038
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
-
Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
33420-15-4 (Benzenesulfonic acid, 4-nitro-, propyl ester) Related Products
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- 332062-08-5(Fmoc-S-3-amino-4,4-diphenyl-butyric acid)
- 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
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- 941977-17-9(N'-(3-chloro-2-methylphenyl)-N-2-(dimethylamino)-2-(naphthalen-1-yl)ethylethanediamide)
- 2138166-62-6(2,2-Difluoro-3-[methyl(2-methylbutyl)amino]propanoic acid)
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