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1227465-58-8 molecular structure
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5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

ChemBase ID: 309477
Molecular Formular: C8H6ClNO4S
Molecular Mass: 247.65554
Monoisotopic Mass: 246.97060636
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc2oc(=O)[nH]c2cc1C)Cl
Canonical SMILES:
Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)Cl
InChI:
InChI=1S/C8H6ClNO4S/c1-4-2-5-6(14-8(11)10-5)3-7(4)15(9,12)13/h2-3H,1H3,(H,10,11)
InChIKey:
YXMVUZPGYIFYKM-UHFFFAOYSA-N

Cite this record

CBID:309477 http://www.chembase.cn/molecule-309477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
IUPAC Traditional name
5-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
Synonyms
5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
CAS Number
1227465-58-8
MDL Number
MFCD16556154

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) 1.7912694  LogD (pH = 7.4) 1.7849207 
Log P 1.7913511  Molar Refractivity 55.4996 cm3
Polarizability 21.315601 Å3 Polar Surface Area 72.47 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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