Cas no 1424-57-3 (2-Chlorobenzene-1-sulfonyl isothiocyanate)
1424-57-3 structure
Product Name:2-Chlorobenzene-1-sulfonyl isothiocyanate
CAS No:1424-57-3
MF:C7H4ClNO2S2
MW:233.695158004761
CID:2775101
PubChem ID:20532155
Update Time:2025-04-21
2-Chlorobenzene-1-sulfonyl isothiocyanate Chemical and Physical Properties
Names and Identifiers
-
- DTXCID30559177
- DTXSID60608420
- 1424-57-3
- SCHEMBL11161994
- 2-Chlorobenzene-1-sulfonyl isothiocyanate
-
- Inchi： 1S/C7H4ClNO2S2/c8-6-3-1-2-4-7(6)13(10,11)9-5-12/h1-4H
- InChI Key： XIRBNVWTXRAFBQ-UHFFFAOYSA-N
- SMILES： ClC1C=CC=CC=1S(N=C=S)(=O)=O
Computed Properties
- Exact Mass: 232.9371984Da
- Monoisotopic Mass: 232.9371984Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 316
- 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: 3.1
- Topological Polar Surface Area: 87?2
2-Chlorobenzene-1-sulfonyl isothiocyanate Related Literature
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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