Cas no 41774-06-5 ((2-Nitropropane-2-sulfonyl)benzene)
41774-06-5 structure
Product Name:(2-Nitropropane-2-sulfonyl)benzene
CAS No:41774-06-5
MF:C9H11NO4S
MW:229.25294137001
CID:2636093
PubChem ID:12662432
Update Time:2025-04-21
(2-Nitropropane-2-sulfonyl)benzene Chemical and Physical Properties
Names and Identifiers
-
- 2-nitropropan-2-ylsulfonylbenzene
- 41774-06-5
- DTXSID70506064
- (2-Nitropropane-2-sulfonyl)benzene
- (1-methyl-1-nitro-ethyl)sulfonyl-benzene
- [(1-methyl-1-nitroethyl)sulfonyl]benzene
-
- Inchi： 1S/C9H11NO4S/c1-9(2,10(11)12)15(13,14)8-6-4-3-5-7-8/h3-7H,1-2H3
- InChI Key： JIDQBMYPROSJDU-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1)(C(C)(C)[N+](=O)[O-])(=O)=O
Computed Properties
- Exact Mass: 229.04087901Da
- Monoisotopic Mass: 229.04087901Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 330
- 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: 1.6
- Topological Polar Surface Area: 88.3?2
(2-Nitropropane-2-sulfonyl)benzene Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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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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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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