Cas no 139400-41-2 (Benzoic acid, 2-(aminosulfonyl)-, compd. with N,N-diethylethanamine(1:1))
139400-41-2 structure
Product Name:Benzoic acid, 2-(aminosulfonyl)-, compd. with N,N-diethylethanamine(1:1)
CAS No:139400-41-2
MF:C13H22N2O4S
MW:302.389782428741
CID:1269345
PubChem ID:71342857
Update Time:2025-04-20
Benzoic acid, 2-(aminosulfonyl)-, compd. with N,N-diethylethanamine(1:1) Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 2-(aminosulfonyl)-, compd. with N,N-diethylethanamine(1:1)
- N,N-diethylethanamine,2-sulfamoylbenzoic acid
- 2-Sulfamoylbenzoic acid--N,N-diethylethanamine (1/1)
- 139400-41-2
- DTXSID70769556
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- Inchi： 1S/C7H7NO4S.C6H15N/c8-13(11,12)6-4-2-1-3-5(6)7(9)10;1-4-7(5-2)6-3/h1-4H,(H,9,10)(H2,8,11,12);4-6H2,1-3H3
- InChI Key： MUBFZYVGLINOFK-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1C(=O)O)(N)(=O)=O.N(CC)(CC)CC
Computed Properties
- Exact Mass: 302.13016
- Monoisotopic Mass: 302.13002836g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 20
- Rotatable Bond Count: 5
- Complexity: 318
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 109?2
Experimental Properties
- PSA: 100.7
Benzoic acid, 2-(aminosulfonyl)-, compd. with N,N-diethylethanamine(1:1) Related Literature
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Weixuan Zeng,Ouissam El Bakouri,Henrik Ottosson Chem. Sci., 2021,12, 6159-6171
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Xinyi Liu,Huan Chen,Jing Lin,Yi Li,Liangqia Guo Chem. Commun., 2019,55, 2972-2975
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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