potassium 5-bromo-4-chloro-1H-indol-3-yl sulfate

• ChemBase ID: 157976
• Molecular Formular: C8H4BrClKNO4S
• Molecular Mass: 364.64196
• Monoisotopic Mass: 362.83699997
• SMILES: c1cc(c(c2c1[nH]cc2OS(=O)(=O)[O-])Cl)Br.[K+]
• Canonical SMILES: Clc1c(Br)ccc2c1c(c[nH]2)OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C8H5BrClNO4S.K/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;/h1-3,11H,(H,12,13,14);/q;+1/p-1
• InChIKey: BONBCMDYPZGTEU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 5-bromo-4-chloro-1H-indol-3-yl sulfate
• IUPAC Traditional name: potassium 5-bromo-4-chloro-1H-indol-3-yl sulfate
• Synonyms: 5-Bromo-4-chloro-3-indolyl sulfate potassium salt

Database IDs

• CAS Number: 6578-07-0
• MDL Number: MFCD00056929
• PubChem SID: 162252112
• PubChem CID: 23664775

CALCULATED PROPERTIES

• Acid pKa: -2.6767197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28952834
• LogD (pH = 7.4): 0.28952762
• Log P: 2.6659265
• Molar Refractivity: 60.4231 cm^3
• Polarizability: 25.686985 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C8H4BrClKNO4S

DETAILS

Sigma Aldrich - 16673

Other Notes
Substrate for sulfatases1,2