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84996-11-2 molecular structure
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4-(ethanesulfonyl)-2-nitrophenol

ChemBase ID: 21977
Molecular Formular: C8H9NO5S
Molecular Mass: 231.22576
Monoisotopic Mass: 231.02014339
SMILES and InChIs

SMILES:
c1c(cc(c(c1)O)[N+](=O)[O-])S(=O)(=O)CC
Canonical SMILES:
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C8H9NO5S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3
InChIKey:
SGMLLKMQYTWRJX-UHFFFAOYSA-N

Cite this record

CBID:21977 http://www.chembase.cn/molecule-21977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(ethanesulfonyl)-2-nitrophenol
IUPAC Traditional name
4-(ethanesulfonyl)-2-nitrophenol
Synonyms
4-Ethylsulfonyl-2-nitrophenol
4-(Ethylsulphonyl)-2-nitrophenol
CAS Number
84996-11-2
MDL Number
MFCD00270807
PubChem SID
160985284
PubChem CID
3020275

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3020275 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5795655  H Acceptors
H Donor LogD (pH = 5.5) 0.029136945 
LogD (pH = 7.4) -0.92583126  Log P 0.9589704 
Molar Refractivity 54.0328 cm3 Polarizability 20.78305 Å3
Polar Surface Area 100.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
137-139°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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