3,3-bis(3,5-dichloro-4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione

• ChemBase ID: 107983
• Molecular Formular: C21H14Cl4O5S
• Molecular Mass: 520.20986
• Monoisotopic Mass: 517.93160527
• SMILES: Cc1c(cc(Cl)c(O)c1Cl)C1(OS(=O)(=O)c2c1cccc2)c1c(C)c(Cl)c(O)c(Cl)c1
• Canonical SMILES: Clc1cc(c(c(c1O)Cl)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(Cl)c(c(c1C)Cl)O
• InChI: InChI=1S/C21H14Cl4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
• InChIKey: QMTGTVGVMYOWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(3,5-dichloro-4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione
• IUPAC Traditional name: 3,3-bis(3,5-dichloro-4-hydroxy-2-methylphenyl)-2,1$l^{6}-benzoxathiole-1,1-dione
• Synonyms: CHLOROCRESOL GREEN

Database IDs

• PubChem SID: 162106182
• PubChem CID: 44135791

CALCULATED PROPERTIES

• Acid pKa: 6.2335324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.475628
• LogD (pH = 7.4): 5.7591443
• Log P: 7.5517135
• Molar Refractivity: 123.418396 cm^3
• Polarizability: 47.91472 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205671

MP Biomedicals Rare Chemical collection