disodium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

• ChemBase ID: 111171
• Molecular Formular: C20H24Na2O10S2
• Molecular Mass: 534.5081
• Monoisotopic Mass: 534.06062753
• SMILES: [Na+].[Na+].COc1cccc(CC(CS(=O)(=O)[O-])Oc2c(OC)cc(CCCS(=O)(=O)[O-])cc2)c1O
• Canonical SMILES: COc1cc(CCCS(=O)(=O)[O-])ccc1OC(CS(=O)(=O)[O-])Cc1cccc(c1O)OC.[Na+].[Na+]
• InChI: InChI=1S/C20H26O10S2.2Na/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
• InChIKey: YDEXUEFDPVHGHE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate
• IUPAC Traditional name: dipotassium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate
• Synonyms: SODIUM LIGNIN SULFONATE

Database IDs

• CAS Number: 8061-51-6
• PubChem SID: 162096541
• PubChem CID: 44135711

CALCULATED PROPERTIES

• Acid pKa: -1.4661345
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -2.7866428
• LogD (pH = 7.4): -2.7883794
• Log P: 1.9661316
• Molar Refractivity: 113.4751 cm^3
• Polarizability: 46.494987 Å^3
• Polar Surface Area: 162.32 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: OI6174000

DETAILS

MP Biomedicals - 05218045

MP Biomedicals Rare Chemical collection