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1152431-76-9 molecular structure
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5-methyl-2,1,3-benzoxadiazole-4-sulfonyl chloride

ChemBase ID: 56041
Molecular Formular: C7H5ClN2O3S
Molecular Mass: 232.6442
Monoisotopic Mass: 231.97094071
SMILES and InChIs

SMILES:
c1cc2c(c(c1C)S(=O)(=O)Cl)non2
Canonical SMILES:
Cc1ccc2c(c1S(=O)(=O)Cl)non2
InChI:
InChI=1S/C7H5ClN2O3S/c1-4-2-3-5-6(10-13-9-5)7(4)14(8,11)12/h2-3H,1H3
InChIKey:
PNFIAAOCDDIDNX-UHFFFAOYSA-N

Cite this record

CBID:56041 http://www.chembase.cn/molecule-56041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-2,1,3-benzoxadiazole-4-sulfonyl chloride
IUPAC Traditional name
5-methyl-2,1,3-benzoxadiazole-4-sulfonyl chloride
Synonyms
5-Methyl-2,1,3-benzoxadiazole-4-sulfonyl chloride
CAS Number
1152431-76-9
MDL Number
MFCD11854555
PubChem SID
162060804
PubChem CID
25238452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25238452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.782993  LogD (pH = 7.4) 1.782993 
Log P 1.782993  Molar Refractivity 51.3702 cm3
Polarizability 20.894041 Å3 Polar Surface Area 73.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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