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

• ChemBase ID: 76921
• Molecular Formular: C11H13NaO5S
• Molecular Mass: 280.27269
• Monoisotopic Mass: 280.0381388
• SMILES: O(c1ccc2c(c1)CCC(C2)(S(=O)(=O)[O-])O)C.[Na+]
• Canonical SMILES: COc1ccc2c(c1)CCC(C2)(O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C11H14O5S.Na/c1-16-10-3-2-9-7-11(12,17(13,14)15)5-4-8(9)6-10;/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15);/q;+1/p-1
• InChIKey: GFJNXQPSLNNYCJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-sulfonate
• IUPAC Traditional name: sodium 2-hydroxy-6-methoxy-3,4-dihydro-1H-naphthalene-2-sulfonate
• Synonyms: Sodium 2-hydroxy-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-suphonate; 2-Hydroxy-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-sulphonic acid sodium salt; Sodium 2-hydroxy-6-methoxy-1,2,3,4-tetrahydro-naphthalene-2-sulfonate

Database IDs

• CAS Number: 1017781-39-3
• MDL Number: MFCD05663953
• PubChem SID: 162041820
• PubChem CID: 44118579

CALCULATED PROPERTIES

• Acid pKa: -1.2078663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1275843
• LogD (pH = 7.4): -1.1276095
• Log P: 1.2487944
• Molar Refractivity: 60.8809 cm^3
• Polarizability: 24.694492 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%