2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzene-1-sulfonic acid

• ChemBase ID: 129034
• Molecular Formular: C23H24O12S3
• Molecular Mass: 588.62446
• Monoisotopic Mass: 588.04298921
• SMILES: O=S(=O)(O)c1cc(c(cc1O)C)Cc1cc(c(O)c(c1C)Cc1cc(c(O)cc1C)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Cc1cc(O)c(cc1Cc1cc(c(c(c1C)Cc1cc(c(cc1C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)
• InChIKey: ACZKMKGNTMOPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: policresulen
• Synonyms: Policresulen

Database IDs

• CAS Number: 101418-00-2
• PubChem SID: 162223335
• PubChem CID: 3050404
• ATC CODE: QG51AD02; D08AE02; G01AX03
• Chemspider ID: 2312470
• Wikipedia Title: Policresulen

CALCULATED PROPERTIES

• Acid pKa: -2.8962688
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -0.8500681
• LogD (pH = 7.4): -0.85011494
• Log P: 6.2791224
• Molar Refractivity: 138.4662 cm^3
• Polarizability: 54.202896 Å^3
• Polar Surface Area: 223.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: topical