sodium 6-bromo-2-hydroxy-1,2,3,4-tetrahydronaphthalene-2-sulfonate

• ChemBase ID: 87186
• Molecular Formular: C10H10BrNaO4S
• Molecular Mass: 329.14277
• Monoisotopic Mass: 327.93808608
• SMILES: Brc1ccc2c(c1)CCC(C2)(S(=O)(=O)O[Na])O
• Canonical SMILES: [Na]OS(=O)(=O)C1(O)CCc2c(C1)ccc(c2)Br
• InChI: InChI=1S/C10H11BrO4S.Na/c11-9-2-1-8-6-10(12,16(13,14)15)4-3-7(8)5-9;/h1-2,5,12H,3-4,6H2,(H,13,14,15);/q;+1/p-1
• InChIKey: UZLJRVOPIWJNLE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-bromo-2-hydroxy-1,2,3,4-tetrahydronaphthalene-2-sulfonate
• IUPAC Traditional name: sodium 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonate
• Synonyms: 6-Bromo-2-tetralone bisulphite adduct

Database IDs

• MDL Number: MFCD08445610
• PubChem SID: 162074302
• PubChem CID: 44119135

CALCULATED PROPERTIES

• Acid pKa: 10.869235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1455982
• LogD (pH = 7.4): 3.1454527
• Log P: 3.1456
• Molar Refractivity: 61.9478 cm^3
• Polarizability: 27.112185 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true