potassium 5-bromo-6-chloro-1H-indol-3-yl sulfate

• ChemBase ID: 156715
• Molecular Formular: C8H4BrClKNO4S
• Molecular Mass: 364.64196
• Monoisotopic Mass: 362.83699997
• SMILES: c1c2c(cc(c1Br)Cl)[nH]cc2OS(=O)(=O)[O-].[K+]
• Canonical SMILES: Clc1cc2[nH]cc(c2cc1Br)OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C8H5BrClNO4S.K/c9-5-1-4-7(2-6(5)10)11-3-8(4)15-16(12,13)14;/h1-3,11H,(H,12,13,14);/q;+1/p-1
• InChIKey: UEICLAAARWXWFS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 5-bromo-6-chloro-1H-indol-3-yl sulfate
• IUPAC Traditional name: potassium 5-bromo-6-chloro-1H-indol-3-yl sulfate
• Synonyms: Magenta™ sulfate; 5-Bromo-6-chloro-3-indolyl sulfate potassium salt

Database IDs

• CAS Number: 6581-24-4
• MDL Number: MFCD00216685
• PubChem SID: 162250852; 24850183
• PubChem CID: 23664776

CALCULATED PROPERTIES

• Acid pKa: -2.692922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2895283
• LogD (pH = 7.4): 0.28952762
• Log P: 2.6659265
• Molar Refractivity: 60.4231 cm^3
• Polarizability: 25.675644 Å^3
• Polar Surface Area: 82.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC)
• Impurities: ≤5% water
• Empirical Formula (Hill Notation): C8H4BrClKNO4S

DETAILS

Sigma Aldrich - 16674

Legal Information
Magenta is a trademark of Magenta Corp.