Cas no 62508-70-7 (Benzoic acid, 3,5-dimethyl-2-sulfo-)
62508-70-7 structure
Product Name:Benzoic acid, 3,5-dimethyl-2-sulfo-
CAS No:62508-70-7
MF:C9H10O5S
MW:230.237701892853
CID:442252
PubChem ID:71385728
Update Time:2025-04-19
Benzoic acid, 3,5-dimethyl-2-sulfo- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3,5-dimethyl-2-sulfo-
- 3,5-dimethyl-2-sulfobenzoic acid
- 62508-70-7
- DTXSID10807946
-
- Inchi： 1S/C9H10O5S/c1-5-3-6(2)8(15(12,13)14)7(4-5)9(10)11/h3-4H,1-2H3,(H,10,11)(H,12,13,14)
- InChI Key： OPOKDVWDPWAYSM-UHFFFAOYSA-N
- SMILES： S(C1C(C(=O)O)=CC(C)=CC=1C)(=O)(=O)O
Computed Properties
- Exact Mass: 230.0249
- Monoisotopic Mass: 230.02489459g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 342
- 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: 0.9
- Topological Polar Surface Area: 100?2
Experimental Properties
- PSA: 91.67
Benzoic acid, 3,5-dimethyl-2-sulfo- Related Literature
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Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
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2. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
62508-70-7 (Benzoic acid, 3,5-dimethyl-2-sulfo-) Related Products
- 632-25-7(2-Sulfobenzoic acid)
- 6939-89-5(2-Sulfobenzoic Acid Monoammonium Salt)
- 51307-74-5(5-Sulfo-1,2,4-benzenetricarboxylic acid)
- 123333-68-6(2-sulfobenzoic acid hydrate)
- 2098070-20-1(2-(3-(Pyridin-3-yl)-1H-pyrazol-1-yl)acetimidamide)
- 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
- 1444113-98-7(N-(3-cyanothiolan-3-yl)-2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxamide)
- 332062-08-5(Fmoc-S-3-amino-4,4-diphenyl-butyric acid)
- 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
- 941977-17-9(N'-(3-chloro-2-methylphenyl)-N-2-(dimethylamino)-2-(naphthalen-1-yl)ethylethanediamide)
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