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71-67-0 molecular structure
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disodium 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzene-1-sulfonate

ChemBase ID: 110372
Molecular Formular: C20H8Br4Na2O10S2
Molecular Mass: 837.99706
Monoisotopic Mass: 833.60877502
SMILES and InChIs

SMILES:
[Na+].[Na+].Oc1c(cc(cc1)C1(OC(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1cc(c(O)cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical SMILES:
Brc1c(Br)c(Br)c2c(c1Br)C(=O)OC2(c1ccc(c(c1)S(=O)(=O)[O-])O)c1ccc(c(c1)S(=O)(=O)[O-])O.[Na+].[Na+]
InChI:
InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKey:
GHAFORRTMVIXHS-UHFFFAOYSA-L

Cite this record

CBID:110372 http://www.chembase.cn/molecule-110372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzene-1-sulfonate
IUPAC Traditional name
dipotassium 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate
disodium bromosulfophthalein(2-)
Synonyms
BROMO SULPHALEIN
Bromsulphthalein
CAS Number
71-67-0
EC Number
200-761-0
PubChem SID
162096433
PubChem CID
6282
ATC CODE
V04CE02
CHEMBL
453904
Chemspider ID
6046
Unique Ingredient Identifier
62E5JU30OV
Wikipedia Title
Bromsulphthalein

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
05214719 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4356573  H Acceptors
H Donor LogD (pH = 5.5) 2.3373277 
LogD (pH = 7.4) 2.3372722  Log P 7.0901256 
Molar Refractivity 140.5301 cm3 Polarizability 55.882214 Å3
Polar Surface Area 181.16 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
SM8395000 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 05214719 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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