Home > Compound List > Compound details
85952-29-0 molecular structure
click picture or here to close

1-(4-nitrophenyl)ethane-1-sulfonamide

ChemBase ID: 797066
Molecular Formular: C8H10N2O4S
Molecular Mass: 230.241
Monoisotopic Mass: 230.03612781
SMILES and InChIs

SMILES:
C(S(=O)(=O)N)(c1ccc(cc1)[N+](=O)[O-])C
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)C(S(=O)(=O)N)C
InChI:
InChI=1S/C8H10N2O4S/c1-6(15(9,13)14)7-2-4-8(5-3-7)10(11)12/h2-6H,1H3,(H2,9,13,14)
InChIKey:
QKSSRFRRJOEJNO-UHFFFAOYSA-N

Cite this record

CBID:797066 http://www.chembase.cn/molecule-797066.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrophenyl)ethane-1-sulfonamide
IUPAC Traditional name
1-(4-nitrophenyl)ethanesulfonamide
Synonyms
Methyl-1-(4-nitrophenyl)MethanesulfonaMide
CAS Number
85952-29-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5606 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5606 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.734247  H Acceptors
H Donor LogD (pH = 5.5) 0.850159 
LogD (pH = 7.4) 0.8499831  Log P 0.85016125 
Molar Refractivity 53.6664 cm3 Polarizability 21.300644 Å3
Polar Surface Area 103.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% 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