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MFCD00798368 molecular structure
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6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 92730
Molecular Formular: C10H11NO4S
Molecular Mass: 241.26364
Monoisotopic Mass: 241.04087884
SMILES and InChIs

SMILES:
O1c2c(cc(cc2)S(=O)(=O)CC)NC(=O)C1
Canonical SMILES:
CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChI:
InChI=1S/C10H11NO4S/c1-2-16(13,14)7-3-4-9-8(5-7)11-10(12)6-15-9/h3-5H,2,6H2,1H3,(H,11,12)
InChIKey:
CLBHSYOAMTZTBM-UHFFFAOYSA-N

Cite this record

CBID:92730 http://www.chembase.cn/molecule-92730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
6-(ethanesulfonyl)-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
6-(Ethylsulphonyl)-2H-1,4-benzoxazin-3(4H)-one
MDL Number
MFCD00798368
PubChem SID
162079428
PubChem CID
2736470

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 2736470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.385068  H Acceptors
H Donor LogD (pH = 5.5) 0.10391912 
LogD (pH = 7.4) 0.10387695  Log P 0.103919655 
Molar Refractivity 59.4943 cm3 Polarizability 23.060596 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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