Cas no 647856-23-3 (Benzoic acid, 3-mercapto-4,5-dimethoxy-, methyl ester)
647856-23-3 structure
Product Name:Benzoic acid, 3-mercapto-4,5-dimethoxy-, methyl ester
CAS No:647856-23-3
MF:C10H12O4S
MW:228.264882087708
CID:416004
PubChem ID:68685859
Update Time:2025-04-19
Benzoic acid, 3-mercapto-4,5-dimethoxy-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-mercapto-4,5-dimethoxy-, methyl ester
- methyl 3,4-dimethoxy-5-sulfanylbenzoate
- 647856-23-3
- YTMBGCWYGQPXIT-UHFFFAOYSA-N
- SCHEMBL3548901
- DTXSID60738817
- 3-mercapto-4,5-dimethoxybenzoic acid methyl ester
-
- Inchi： 1S/C10H12O4S/c1-12-7-4-6(10(11)14-3)5-8(15)9(7)13-2/h4-5,15H,1-3H3
- InChI Key： YTMBGCWYGQPXIT-UHFFFAOYSA-N
- SMILES： SC1=CC(C(=O)OC)=CC(=C1OC)OC
Computed Properties
- Exact Mass: 228.04566
- Monoisotopic Mass: 228.04563003g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 222
- 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: 1.9
- Topological Polar Surface Area: 45.8?2
Experimental Properties
- PSA: 44.76
Benzoic acid, 3-mercapto-4,5-dimethoxy-, methyl ester Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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