Cas no 37087-96-0 (Benzoic acid,2-chloro-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-, trans- (9CI))
![Benzoic acid,2-chloro-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-, trans- (9CI) structure](https://ossimg.kuujia.com/scimg/37500/37087-96-0x500.png)
37087-96-0 structure
Product Name:Benzoic acid,2-chloro-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-, trans- (9CI)
CAS No:37087-96-0
MF:C14H18ClNO4S
MW:331.81502199173
CID:309255
PubChem ID:2422980
Update Time:2025-04-19
Benzoic acid,2-chloro-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-, trans- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,2-chloro-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-, trans- (9CI)
- 2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
- 2-chloro-5-{[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl}benzoate
- 2-chloro-5-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl}benzoate
- 2-chloro-5-{[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl}benzoate
- trans-2-Chloro-5-((3,5-dimethylpiperidin-1-yl)sulphonyl)benzoic acid
- DTXSID801148653
- 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid
- SCHEMBL11179057
- trans-2-chloro-5-[(3,5-dimethylpiperidin-1-yl)sulphonyl]benzoic acid
- EINECS 253-345-6
- 37087-96-0
- Benzoic acid, 2-chloro-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-, trans-
-
- Inchi： 1S/C14H18ClNO4S/c1-9-5-10(2)8-16(7-9)21(19,20)11-3-4-13(15)12(6-11)14(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)/t9-,10-/m1/s1
- InChI Key： IFXSWTIWFGIXQO-NXEZZACHSA-N
- SMILES： ClC1C=CC(=CC=1C(=O)O)S(N1C[C@H](C)C[C@@H](C)C1)(=O)=O
Computed Properties
- Exact Mass: 331.06464
- Monoisotopic Mass: 331.064506
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 21
- Rotatable Bond Count: 3
- Complexity: 480
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 83.1
- XLogP3: 2.9
Experimental Properties
- Boiling Point: 488.2°Cat760mmHg
- Flash Point: 249.1°C
- PSA: 74.68
Benzoic acid,2-chloro-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-, trans- (9CI) Related Literature
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Pavel Karásek,Jakub Grym,Michal Roth,Josef Planeta,Franti?ek Foret Lab Chip, 2015,15, 311-318
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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