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50803-23-1 molecular structure
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4-bromo-3-(chlorosulfonyl)benzoic acid

ChemBase ID: 229327
Molecular Formular: C7H4BrClO4S
Molecular Mass: 299.52626
Monoisotopic Mass: 297.87021929
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(C(=O)O)ccc1Br)Cl
Canonical SMILES:
OC(=O)c1ccc(c(c1)S(=O)(=O)Cl)Br
InChI:
InChI=1S/C7H4BrClO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)
InChIKey:
MDITWYHGSGANSP-UHFFFAOYSA-N

Cite this record

CBID:229327 http://www.chembase.cn/molecule-229327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-(chlorosulfonyl)benzoic acid
IUPAC Traditional name
4-bromo-3-(chlorosulfonyl)benzoic acid
Synonyms
4-Bromo-3-chlorosulfonyl-benzoic acid
CAS Number
50803-23-1
MDL Number
MFCD00625719
PubChem SID
164285237
PubChem CID
3737373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01845 external link Add to cart Please log in.
Data Source Data ID
PubChem 3737373 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7030156  H Acceptors
H Donor LogD (pH = 5.5) 0.5499909 
LogD (pH = 7.4) -0.95837164  Log P 2.3458843 
Molar Refractivity 55.1312 cm3 Polarizability 21.96012 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
181 - 183°C expand Show data source
Hydrophobicity(logP)
0.874 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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