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MFCD04037951 molecular structure
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2-chloro-4-methanesulfonyl-6-nitrobenzaldehyde

ChemBase ID: 91780
Molecular Formular: C8H6ClNO5S
Molecular Mass: 263.65494
Monoisotopic Mass: 262.96552098
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(c(c1)[N+](=O)[O-])C=O)Cl)C
Canonical SMILES:
O=Cc1c(Cl)cc(cc1[N+](=O)[O-])S(=O)(=O)C
InChI:
InChI=1S/C8H6ClNO5S/c1-16(14,15)5-2-7(9)6(4-11)8(3-5)10(12)13/h2-4H,1H3
InChIKey:
HYVAEELAYGZPEZ-UHFFFAOYSA-N

Cite this record

CBID:91780 http://www.chembase.cn/molecule-91780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-methanesulfonyl-6-nitrobenzaldehyde
IUPAC Traditional name
2-chloro-4-methanesulfonyl-6-nitrobenzaldehyde
Synonyms
2-Chloro-4-(methylsulphonyl)-6-nitrobenzaldehyde
MDL Number
MFCD04037951
PubChem SID
162078479
PubChem CID
2761079

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7626 external link Add to cart Please log in.
Data Source Data ID
PubChem 2761079 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.457794  H Acceptors
H Donor LogD (pH = 5.5) 1.0700855 
LogD (pH = 7.4) 1.0700855  Log P 1.0700855 
Molar Refractivity 58.7751 cm3 Polarizability 22.240921 Å3
Polar Surface Area 97.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
190-191(dec.)°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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