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1094350-38-5 molecular structure
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1H-1,3-benzodiazole-5-sulfonyl chloride

ChemBase ID: 306903
Molecular Formular: C7H5ClN2O2S
Molecular Mass: 216.6448
Monoisotopic Mass: 215.97602609
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc2nc[nH]c2cc1)Cl
Canonical SMILES:
ClS(=O)(=O)c1ccc2c(c1)nc[nH]2
InChI:
InChI=1S/C7H5ClN2O2S/c8-13(11,12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
InChIKey:
JNMLTUHOYVRGHB-UHFFFAOYSA-N

Cite this record

CBID:306903 http://www.chembase.cn/molecule-306903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,3-benzodiazole-5-sulfonyl chloride
IUPAC Traditional name
1H-1,3-benzodiazole-5-sulfonyl chloride
Synonyms
1H-benzimidazole-5-sulfonyl chloride
CAS Number
1094350-38-5
MDL Number
MFCD11207482

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1922128  LogD (pH = 7.4) 1.2055643 
Log P 1.205807  Molar Refractivity 49.1627 cm3
Polarizability 20.706472 Å3 Polar Surface Area 62.82 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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