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6578-07-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:157976 http://www.chembase.cn/molecule-157976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
6578-07-0
MDL Number
MFCD00056929
PubChem SID
162252112
PubChem CID
23664775

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
16673 external link Add to cart Please log in.
Data Source Data ID
PubChem 23664775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.6767197  H Acceptors
H Donor LogD (pH = 5.5) 0.28952834 
LogD (pH = 7.4) 0.28952762  Log P 2.6659265 
Molar Refractivity 60.4231 cm3 Polarizability 25.686985 Å3
Polar Surface Area 82.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C8H4BrClKNO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 16673 external link
Other Notes
Substrate for sulfatases1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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