Cas no 52044-08-3 (7-Benzothiazolesulfonicacid, 2-(4-amino-3-sulfophenyl)-6-methyl-, sodium salt (1:2))
52044-08-3 structure
Product Name:7-Benzothiazolesulfonicacid, 2-(4-amino-3-sulfophenyl)-6-methyl-, sodium salt (1:2)
CAS No:52044-08-3
MF:C14H10N2Na2O6S3
MW:444.413541316986
CID:386604
PubChem ID:11970513
Update Time:2025-04-19
7-Benzothiazolesulfonicacid, 2-(4-amino-3-sulfophenyl)-6-methyl-, sodium salt (1:2) Chemical and Physical Properties
Names and Identifiers
-
- 7-Benzothiazolesulfonicacid, 2-(4-amino-3-sulfophenyl)-6-methyl-, sodium salt (1:2)
- disodium 2-(4-amino-3-sulphonatophenyl)-6-methylbenzothiazole-7-sulphonate
- disodium,2-(4-amino-3-sulfonatophenyl)-6-methyl-1,3-benzothiazole-7-sulfonate
- EINECS 257-623-8
- Disodium 2-(4-amino-3-sulfonatophenyl)-6-methylbenzothiazole-7-sulfonate
- NS00089703
- DTXSID30200011
- 52044-08-3
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- Inchi： 1S/C14H12N2O6S3.2Na/c1-7-2-5-10-12(13(7)25(20,21)22)23-14(16-10)8-3-4-9(15)11(6-8)24(17,18)19;;/h2-6H,15H2,1H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
- InChI Key： HBJCVQUBNWAIAA-UHFFFAOYSA-L
- SMILES： S1C(C2C=CC(=C(C=2)S(=O)(=O)[O-])N)=NC2=CC=C(C)C(=C12)S(=O)(=O)[O-].[Na+].[Na+]
Computed Properties
- Exact Mass: 443.9498
- Monoisotopic Mass: 443.949637
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 27
- Rotatable Bond Count: 1
- Complexity: 674
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 3
- XLogP3: nothing
- Topological Polar Surface Area: 198
Experimental Properties
- PSA: 153.31
7-Benzothiazolesulfonicacid, 2-(4-amino-3-sulfophenyl)-6-methyl-, sodium salt (1:2) Related Literature
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Jason Wan Lab Chip, 2020,20, 4528-4538
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