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852998-89-1 molecular structure
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6-chloro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonyl chloride

ChemBase ID: 309573
Molecular Formular: C7H4Cl2N2O3S
Molecular Mass: 267.08926
Monoisotopic Mass: 265.93196836
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc2[nH]c(=O)[nH]c2cc1Cl)Cl
Canonical SMILES:
Clc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Cl
InChI:
InChI=1S/C7H4Cl2N2O3S/c8-3-1-4-5(11-7(12)10-4)2-6(3)15(9,13)14/h1-2H,(H2,10,11,12)
InChIKey:
JYUMRCXNUJXZHH-UHFFFAOYSA-N

Cite this record

CBID:309573 http://www.chembase.cn/molecule-309573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonyl chloride
IUPAC Traditional name
6-chloro-2-oxo-1,3-dihydro-1,3-benzodiazole-5-sulfonyl chloride
Synonyms
6-chloro-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonyl chloride
CAS Number
852998-89-1
MDL Number
MFCD20502885

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.695757  LogD (pH = 7.4) 1.6957521 
Log P 1.695757  Molar Refractivity 58.9938 cm3
Polarizability 21.990711 Å3 Polar Surface Area 75.27 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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