Cas no 34556-95-1 (Benzoic acid,2-methoxy-5-sulfo-)
34556-95-1 structure
Product Name:Benzoic acid,2-methoxy-5-sulfo-
CAS No:34556-95-1
MF:C8H8O6S
MW:232.210521697998
CID:312683
PubChem ID:3015691
Update Time:2025-04-19
Benzoic acid,2-methoxy-5-sulfo- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,2-methoxy-5-sulfo-
- 2-methoxy-5-sulfobenzoic acid
- 5-Sulpho-o-anisic acid
- EINECS 252-085-0
- DTXSID00188094
- 5-Sulfo-o-anisic acid
- CEE7ADF86R
- NS00029681
- Sulpiride impurity 11
- 34556-95-1
- Benzoic acid, 2-methoxy-5-sulfo-
-
- Inchi： 1S/C8H8O6S/c1-14-7-3-2-5(15(11,12)13)4-6(7)8(9)10/h2-4H,1H3,(H,9,10)(H,11,12,13)
- InChI Key： FYTJTAFKCCEUIC-UHFFFAOYSA-N
- SMILES： S(C1C=CC(=C(C(=O)O)C=1)OC)(=O)(=O)O
Computed Properties
- Exact Mass: 232.00414
- Monoisotopic Mass: 232.004
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 330
- 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: 109?2
Experimental Properties
- Density: 1.561
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- Refractive Index: 1.583
- PSA: 100.9
Benzoic acid,2-methoxy-5-sulfo- Related Literature
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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