dihydrate sodium 2-formylbenzene-1-sulfonate

• ChemBase ID: 80091
• Molecular Formular: C7H9NaO6S
• Molecular Mass: 244.19753
• Monoisotopic Mass: 244.00175329
• SMILES: S(=O)(=O)(c1ccccc1C=O)O[Na].O.O
• Canonical SMILES: O=Cc1ccccc1S(=O)(=O)O[Na].O.O
• InChI: InChI=1S/C7H6O4S.Na.2H2O/c8-5-6-3-1-2-4-7(6)12(9,10)11;;;/h1-5H,(H,9,10,11);;2*1H2/q;+1;;/p-1
• InChIKey: GTFDHQNYDVAIKD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrate sodium 2-formylbenzene-1-sulfonate
• IUPAC Traditional name: dihydrate sodium 2-formylbenzenesulfonate
• Synonyms: sodium 2-formylbenzenesulphonate dihydrate

Database IDs

• MDL Number: MFCD00149533
• PubChem SID: 162067211
• PubChem CID: 2775794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5313
• LogD (pH = 7.4): 1.5313
• Log P: 1.5313
• Molar Refractivity: 42.0501 cm^3
• Polarizability: 18.808111 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true