Cas no 648436-61-7 (Benzoic acid, 4-[(5-methyl[1,1'-biphenyl]-2-yl)sulfonyl]-, methyl ester)
![Benzoic acid, 4-[(5-methyl[1,1'-biphenyl]-2-yl)sulfonyl]-, methyl ester structure](https://ossimg.kuujia.com/scimg/648500/648436-61-7x500.png)
648436-61-7 structure
Product Name:Benzoic acid, 4-[(5-methyl[1,1'-biphenyl]-2-yl)sulfonyl]-, methyl ester
CAS No:648436-61-7
MF:C21H18O4S
MW:366.430224895477
CID:414468
PubChem ID:71378341
Update Time:2025-04-19
Benzoic acid, 4-[(5-methyl[1,1'-biphenyl]-2-yl)sulfonyl]-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-[(5-methyl[1,1'-biphenyl]-2-yl)sulfonyl]-, methyl ester
- methyl 4-(4-methyl-2-phenylphenyl)sulfonylbenzoate
- DTXSID60800962
- Methyl 4-(5-methyl[1,1'-biphenyl]-2-sulfonyl)benzoate
- 648436-61-7
-
- Inchi： 1S/C21H18O4S/c1-15-8-13-20(19(14-15)16-6-4-3-5-7-16)26(23,24)18-11-9-17(10-12-18)21(22)25-2/h3-14H,1-2H3
- InChI Key： KHWGLASHOXZSIO-UHFFFAOYSA-N
- SMILES： S(C1C=CC(C(=O)OC)=CC=1)(C1=CC=C(C)C=C1C1C=CC=CC=1)(=O)=O
Computed Properties
- Exact Mass: 366.09258022g/mol
- Monoisotopic Mass: 366.09258022g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 26
- Rotatable Bond Count: 5
- Complexity: 565
- 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: 4.6
- Topological Polar Surface Area: 68.8?2
Benzoic acid, 4-[(5-methyl[1,1'-biphenyl]-2-yl)sulfonyl]-, methyl ester Related Literature
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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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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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