Cas no 62474-00-4 (Benzoic acid, 4-chloro-2-sulfo-)
62474-00-4 structure
Product Name:Benzoic acid, 4-chloro-2-sulfo-
CAS No:62474-00-4
MF:C7H5ClO5S
MW:236.629600286484
CID:443558
PubChem ID:17788886
Update Time:2025-04-19
Benzoic acid, 4-chloro-2-sulfo- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-chloro-2-sulfo-
- 4-chloro-2-sulfobenzoic acid
- DTXSID50590986
- SCHEMBL3907824
- 62474-00-4
-
- Inchi： 1S/C7H5ClO5S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,(H,9,10)(H,11,12,13)
- InChI Key： PHCQNYKBXDEHEL-UHFFFAOYSA-N
- SMILES： ClC1C=CC(C(=O)O)=C(C=1)S(=O)(=O)O
Computed Properties
- Exact Mass: 235.95465
- Monoisotopic Mass: 235.9546221g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 320
- 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: 0.8
- Topological Polar Surface Area: 100?2
Experimental Properties
- PSA: 91.67
Benzoic acid, 4-chloro-2-sulfo- Related Literature
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Michael Kappl,Paul M. Young,Daniela Traini,Sanyog Jain RSC Adv., 2016,6, 25789-25798
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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