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62625-32-5 molecular structure
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sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-2,2-dioxo-3H-1,2λ6-benzoxathiol-3-yl]-3-methylbenzen-1-olate

ChemBase ID: 287115
Molecular Formular: C21H13Br4NaO5S
Molecular Mass: 719.99569
Monoisotopic Mass: 715.7114868
SMILES and InChIs

SMILES:
[O-]c1c(Br)cc(C2(c3cc(Br)c(O)c(Br)c3C)S(=O)(=O)Oc3ccccc23)c(C)c1Br.[Na+]
Canonical SMILES:
Brc1cc(c(c(c1[O-])Br)C)C1(c2ccccc2OS1(=O)=O)c1cc(Br)c(c(c1C)Br)O.[Na+]
InChI:
InChI=1S/C21H14Br4O5S.Na/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)30-31(21,28)29;/h3-8,26-27H,1-2H3;/q;+1/p-1
InChIKey:
MOJVWXINGPUKNT-UHFFFAOYSA-M

Cite this record

CBID:287115 http://www.chembase.cn/molecule-287115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-2,2-dioxo-3H-1,2λ6-benzoxathiol-3-yl]-3-methylbenzen-1-olate
IUPAC Traditional name
sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-2,2-dioxo-1,2λ6-benzoxathiol-3-yl]-3-methylbenzenolate
Synonyms
Bromocresol Green sodium salt
CAS Number
62625-32-5
MDL Number
MFCD00148898
PubChem SID
180672646
PubChem CID
56840963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD118787 Please log in.
Data Source Data ID
PubChem 56840963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5793886  H Acceptors
H Donor LogD (pH = 5.5) 8.175377 
LogD (pH = 7.4) 6.9633436  Log P 8.210546 
Molar Refractivity 145.2407 cm3 Polarizability 51.782085 Å3
Polar Surface Area 86.66 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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