Cas no 37117-01-4 (Benzoic acid, 2-chloro-5-[(octahydro-1H-azonin-1-yl)sulfonyl]-)
![Benzoic acid, 2-chloro-5-[(octahydro-1H-azonin-1-yl)sulfonyl]- structure](https://ossimg.kuujia.com/scimg/37500/37117-01-4x500.png)
37117-01-4 structure
Product Name:Benzoic acid, 2-chloro-5-[(octahydro-1H-azonin-1-yl)sulfonyl]-
CAS No:37117-01-4
MF:C15H20ClNO4S
MW:345.841602325439
CID:1481147
PubChem ID:85793891
Update Time:2025-04-21
Benzoic acid, 2-chloro-5-[(octahydro-1H-azonin-1-yl)sulfonyl]- Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 2-chloro-5-[(octahydro-1H-azonin-1-yl)sulfonyl]-
- DTXSID301187404
- 2-Chloro-5-[(octahydro-1H-azonin-1-yl)sulfonyl]benzoic acid
- 37117-01-4
-
- Inchi： 1S/C15H20ClNO4S/c16-14-8-7-12(11-13(14)15(18)19)22(20,21)17-9-5-3-1-2-4-6-10-17/h7-8,11H,1-6,9-10H2,(H,18,19)
- InChI Key： XIPSJJXIHDYIJE-UHFFFAOYSA-N
- SMILES： ClC1C=CC(=CC=1C(=O)O)S(N1CCCCCCCC1)(=O)=O
Computed Properties
- Exact Mass: 345.0803
- Monoisotopic Mass: 345.0801570g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 22
- Rotatable Bond Count: 3
- Complexity: 466
- 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: 83.1?2
Experimental Properties
- PSA: 74.68
Benzoic acid, 2-chloro-5-[(octahydro-1H-azonin-1-yl)sulfonyl]- Related Literature
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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Kathrin Kutlescha,Rhett Kempe New J. Chem., 2010,34, 1954-1960
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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