Cas no 53553-16-5 (Benzoic acid, 2-chloro-3-(chlorosulfonyl)-, methyl ester)
53553-16-5 structure
Product Name:Benzoic acid, 2-chloro-3-(chlorosulfonyl)-, methyl ester
CAS No:53553-16-5
MF:C8H6Cl2O4S
MW:269.101839542389
CID:1583871
PubChem ID:20505877
Update Time:2025-04-21
Benzoic acid, 2-chloro-3-(chlorosulfonyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-chloro-3-(chlorosulfonyl)-, methyl ester
- methyl 2-chloro-3-(chlorosulfonyl)benzoate
- SCHEMBL3530326
- DB-401970
- 53553-16-5
- VCTRCRPZMQJTFF-UHFFFAOYSA-N
-
- Inchi： 1S/C8H6Cl2O4S/c1-14-8(11)5-3-2-4-6(7(5)9)15(10,12)13/h2-4H,1H3
- InChI Key： VCTRCRPZMQJTFF-UHFFFAOYSA-N
- SMILES： ClC1C(C(=O)OC)=CC=CC=1S(=O)(=O)Cl
Computed Properties
- Exact Mass: 267.93648
- Monoisotopic Mass: 267.9363852g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 335
- 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: 2.4
- Topological Polar Surface Area: 68.8?2
Experimental Properties
- PSA: 60.44
Benzoic acid, 2-chloro-3-(chlorosulfonyl)-, methyl ester Related Literature
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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