2-(4,5,6-trihydroxy-3-oxo-3H-xanthen-9-yl)benzene-1-sulfonic acid

• ChemBase ID: 302158
• Molecular Formular: C19H12O8S
• Molecular Mass: 400.35878
• Monoisotopic Mass: 400.02528834
• SMILES: c1ccc(c(c1)c1c2ccc(c(c2oc2c(c(=O)ccc12)O)O)O)S(=O)(=O)O
• Canonical SMILES: Oc1c(=O)ccc2c1oc1c(c2c2ccccc2S(=O)(=O)O)ccc(c1O)O
• InChI: InChI=1S/C19H12O8S/c20-12-7-5-10-15(9-3-1-2-4-14(9)28(24,25)26)11-6-8-13(21)17(23)19(11)27-18(10)16(12)22/h1-8,20,22-23H,(H,24,25,26)
• InChIKey: JTZKNOUMMWIARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5,6-trihydroxy-3-oxo-3H-xanthen-9-yl)benzene-1-sulfonic acid
• IUPAC Traditional name: 2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid
• Synonyms: Pyrogallolsulfonephthalein; Pyrogallol Red; 焦棓酚红

Database IDs

• CAS Number: 32638-88-3
• EC Number: 251-134-3
• MDL Number: MFCD00005046
• Beilstein Number: 363738

CALCULATED PROPERTIES

• Acid pKa: -2.2195902
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.4221945
• LogD (pH = 7.4): -1.2225357
• Log P: -2.1679387
• Molar Refractivity: 110.7272 cm^3
• Polarizability: 37.96929 Å^3
• Polar Surface Area: 141.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 是