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MFCD08056339 molecular structure
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4-(1-methyl-1H-imidazol-2-yl)benzene-1-sulfonyl chloride

ChemBase ID: 92406
Molecular Formular: C10H9ClN2O2S
Molecular Mass: 256.70866
Monoisotopic Mass: 256.00732622
SMILES and InChIs

SMILES:
n1c(c2ccc(cc2)S(=O)(=O)Cl)n(cc1)C
Canonical SMILES:
Cn1ccnc1c1ccc(cc1)S(=O)(=O)Cl
InChI:
InChI=1S/C10H9ClN2O2S/c1-13-7-6-12-10(13)8-2-4-9(5-3-8)16(11,14)15/h2-7H,1H3
InChIKey:
XLFSJIGVCSPHDH-UHFFFAOYSA-N

Cite this record

CBID:92406 http://www.chembase.cn/molecule-92406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-methyl-1H-imidazol-2-yl)benzene-1-sulfonyl chloride
IUPAC Traditional name
4-(1-methylimidazol-2-yl)benzenesulfonyl chloride
Synonyms
4-(1-Methyl-1H-imidazol-2-yl)benzenesulphonyl chloride 95%
MDL Number
MFCD08056339
PubChem SID
162079104
PubChem CID
10801111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 10801111 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4959943  LogD (pH = 7.4) 2.0315034 
Log P 2.049525  Molar Refractivity 73.2053 cm3
Polarizability 25.219109 Å3 Polar Surface Area 51.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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