Cas no 494839-71-3 (Benzoic acid, 2-chloro-5-(4-thiomorpholinylsulfonyl)-)
494839-71-3 structure
Product Name:Benzoic acid, 2-chloro-5-(4-thiomorpholinylsulfonyl)-
CAS No:494839-71-3
MF:C11H12ClNO4S2
MW:321.80027961731
CID:1522513
PubChem ID:20930636
Update Time:2025-04-21
Benzoic acid, 2-chloro-5-(4-thiomorpholinylsulfonyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-chloro-5-(4-thiomorpholinylsulfonyl)-
- AKOS001944845
- 2-Chloro-5-(4-thiomorpholinylsulfonyl)benzoic acid
- CCG-175447
- Oprea1_587277
- SCHEMBL4713654
- DB-192689
- 494839-71-3
-
- Inchi： 1S/C11H12ClNO4S2/c12-10-2-1-8(7-9(10)11(14)15)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
- InChI Key： QOZOZFLEBQVHEX-UHFFFAOYSA-N
- SMILES： ClC1C=CC(=CC=1C(=O)O)S(N1CCSCC1)(=O)=O
Computed Properties
- Exact Mass: 320.98976
- Monoisotopic Mass: 320.9896279g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 19
- Rotatable Bond Count: 3
- Complexity: 431
- 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: 1.8
- Topological Polar Surface Area: 108?2
Experimental Properties
- PSA: 74.68
Benzoic acid, 2-chloro-5-(4-thiomorpholinylsulfonyl)- Related Literature
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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