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30388-44-4 molecular structure
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4-methanesulfonyl-N-methyl-2-nitroaniline

ChemBase ID: 12302
Molecular Formular: C8H10N2O4S
Molecular Mass: 230.241
Monoisotopic Mass: 230.03612781
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])C
Canonical SMILES:
CNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
InChI:
InChI=1S/C8H10N2O4S/c1-9-7-4-3-6(15(2,13)14)5-8(7)10(11)12/h3-5,9H,1-2H3
InChIKey:
SGWXKSCZDKMSLI-UHFFFAOYSA-N

Cite this record

CBID:12302 http://www.chembase.cn/molecule-12302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methanesulfonyl-N-methyl-2-nitroaniline
IUPAC Traditional name
4-methanesulfonyl-N-methyl-2-nitroaniline
Synonyms
N-Methyl-N-[4-(methylsulfonyl)-2-nitrophenyl]amine
N-Methyl-N-[4-(methylsulphonyl)-2-nitrophenyl]amine
CAS Number
30388-44-4
MDL Number
MFCD01016949
PubChem SID
160975609
PubChem CID
121690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 121690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.232303  H Acceptors
H Donor LogD (pH = 5.5) 0.87631667 
LogD (pH = 7.4) 0.8763166  Log P 0.87631667 
Molar Refractivity 57.5801 cm3 Polarizability 21.275703 Å3
Polar Surface Area 91.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
188-190°C expand Show data source
Storage Warning
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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