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MFCD12169494 molecular structure
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methyl 4-bromo-5-(chlorosulfonyl)-2-fluorobenzoate

ChemBase ID: 270041
Molecular Formular: C8H5BrClFO4S
Molecular Mass: 331.5433032
Monoisotopic Mass: 329.87644754
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1Br)F)C(=O)OC)Cl
Canonical SMILES:
COC(=O)c1cc(c(cc1F)Br)S(=O)(=O)Cl
InChI:
InChI=1S/C8H5BrClFO4S/c1-15-8(12)4-2-7(16(10,13)14)5(9)3-6(4)11/h2-3H,1H3
InChIKey:
AZHWNKSWWMAMNS-UHFFFAOYSA-N

Cite this record

CBID:270041 http://www.chembase.cn/molecule-270041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-bromo-5-(chlorosulfonyl)-2-fluorobenzoate
IUPAC Traditional name
methyl 4-bromo-5-(chlorosulfonyl)-2-fluorobenzoate
Synonyms
methyl 4-bromo-5-(chlorosulfonyl)-2-fluorobenzoate
MDL Number
MFCD12169494
PubChem SID
164325951
PubChem CID
43436763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68708 external link Add to cart Please log in.
Data Source Data ID
PubChem 43436763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8344803  LogD (pH = 7.4) 2.8344803 
Log P 2.8344803  Molar Refractivity 60.1167 cm3
Polarizability 23.867016 Å3 Polar Surface Area 60.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
105 - 107°C expand Show data source
Hydrophobicity(logP)
0.705 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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