Home > Compound List > Compound details
270262-89-0 molecular structure
click picture or here to close

4-[(4-methylphenyl)sulfanyl]-3-nitrobenzaldehyde

ChemBase ID: 83274
Molecular Formular: C14H11NO3S
Molecular Mass: 273.30704
Monoisotopic Mass: 273.04596422
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(ccc1Sc1ccc(cc1)C)C=O)[O-]
Canonical SMILES:
O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cc1)C
InChI:
InChI=1S/C14H11NO3S/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-16)8-13(14)15(17)18/h2-9H,1H3
InChIKey:
PISSEQSHPLGJCY-UHFFFAOYSA-N

Cite this record

CBID:83274 http://www.chembase.cn/molecule-83274.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-methylphenyl)sulfanyl]-3-nitrobenzaldehyde
IUPAC Traditional name
4-[(4-methylphenyl)sulfanyl]-3-nitrobenzaldehyde
Synonyms
4-[(4-Methylphenyl)thio]-3-nitrobenzaldehyde
CAS Number
270262-89-0
MDL Number
MFCD00098766
PubChem SID
162070393
PubChem CID
735848

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR26081 external link Add to cart Please log in.
Data Source Data ID
PubChem 735848 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3279033  LogD (pH = 7.4) 4.3279033 
Log P 4.3279033  Molar Refractivity 77.692 cm3
Polarizability 28.482904 Å3 Polar Surface Area 62.89 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle