sodium 3,5-dichloro-2-hydroxybenzene-1-sulfonate

• ChemBase ID: 74399
• Molecular Formular: C6H3Cl2NaO4S
• Molecular Mass: 265.04639
• Monoisotopic Mass: 263.90267922
• SMILES: Oc1c(cc(cc1Cl)Cl)S(=O)(=O)O[Na]
• Canonical SMILES: [Na]OS(=O)(=O)c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C6H4Cl2O4S.Na/c7-3-1-4(8)6(9)5(2-3)13(10,11)12;/h1-2,9H,(H,10,11,12);/q;+1/p-1
• InChIKey: NMWCVZCSJHJYFW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,5-dichloro-2-hydroxybenzene-1-sulfonate
• IUPAC Traditional name: sodium 3,5-dichloro-2-hydroxybenzenesulfonate
• Synonyms: Sodium 3,5-dichloro-2-hydroxybenzenesulphonate; 3,5-Dichloro-2-hydroxybenzenesulphonic acid, sodium salt 99%

Database IDs

• CAS Number: 54970-72-8
• MDL Number: MFCD00009798
• PubChem SID: 162039318
• PubChem CID: 3085077

CALCULATED PROPERTIES

• Acid pKa: 6.947431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.24221
• LogD (pH = 7.4): 2.676827
• Log P: 3.2574
• Molar Refractivity: 47.0566 cm^3
• Polarizability: 21.497482 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant