Cas no 106206-23-9 (Benzoic acid, 3-amino-4-sulfo-)
106206-23-9 structure
Product Name:Benzoic acid, 3-amino-4-sulfo-
CAS No:106206-23-9
MF:C7H7NO5S
MW:217.199180841446
CID:1174296
PubChem ID:13782783
Update Time:2025-04-20
Benzoic acid, 3-amino-4-sulfo- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-amino-4-sulfo-
- DTXSID601030539
- SCHEMBL8075701
- 106206-23-9
- 3-amino-4-sulfobenzoic acid
-
- Inchi： 1S/C7H7NO5S/c8-5-3-4(7(9)10)1-2-6(5)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13)
- InChI Key： ZBMRNGRPUAFPMH-UHFFFAOYSA-N
- SMILES： S(C1C=CC(C(=O)O)=CC=1N)(=O)(=O)O
Computed Properties
- Exact Mass: 217.00451
- Monoisotopic Mass: 217.00449350g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 320
- 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: 0.1
- Topological Polar Surface Area: 126?2
Experimental Properties
- PSA: 117.69
Benzoic acid, 3-amino-4-sulfo- Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Jason Wan Lab Chip, 2020,20, 4528-4538
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