3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic acid

• ChemBase ID: 108256
• Molecular Formular: C20H26O10S2
• Molecular Mass: 490.54444
• Monoisotopic Mass: 490.09673903
• SMILES: 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
• InChI: InChI=1S/C20H26O10S2/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)
• InChIKey: FOGYNLXERPKEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic acid
• IUPAC Traditional name: 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic acid
• Synonyms: LIGNOSULFONIC ACID, CALCIUM SALT (DESUGARED)

Database IDs

• CAS Number: 8062-15-5
• PubChem SID: 162093948
• PubChem CID: 24712

CALCULATED PROPERTIES

• Acid pKa: -1.4661345
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -2.7866428
• LogD (pH = 7.4): -2.7883794
• Log P: 1.9661316
• Molar Refractivity: 115.7185 cm^3
• Polarizability: 46.72503 Å^3
• Polar Surface Area: 156.66 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.5 g/ml

DETAILS

MP Biomedicals - 05206699

MP Biomedicals Rare Chemical collection