sodium 4-bromobenzene-1-sulfinate

• ChemBase ID: 101977
• Molecular Formular: C6H4BrNaO2S
• Molecular Mass: 243.05353
• Monoisotopic Mass: 241.90130665
• SMILES: S(=O)(c1ccc(cc1)Br)[O-].[Na+]
• Canonical SMILES: Brc1ccc(cc1)S(=O)[O-].[Na+]
• InChI: InChI=1S/C6H5BrO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);/q;+1/p-1
• InChIKey: FJSOUHVHPWODGS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-bromobenzene-1-sulfinate
• IUPAC Traditional name: sodium 4-bromobenzenesulfinate
• Synonyms: sodium 4-bromobenzene-1-sulfinate dihydrate

Database IDs

• CAS Number: 175278-64-5
• MDL Number: MFCD09065037
• PubChem SID: 162088756
• PubChem CID: 23670685

CALCULATED PROPERTIES

• Acid pKa: 1.3281053
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.66440535
• LogD (pH = 7.4): -0.67118865
• Log P: 1.705123
• Molar Refractivity: 43.7052 cm^3
• Polarizability: 17.218615 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH