Home > Compound List > Compound details
7474-78-4 molecular structure
click picture or here to close

3,4-diaminobenzene-1-sulfonic acid

ChemBase ID: 112159
Molecular Formular: C6H8N2O3S
Molecular Mass: 188.20432
Monoisotopic Mass: 188.02556313
SMILES and InChIs

SMILES:
Nc1c(N)cc(cc1)S(=O)(=O)O
Canonical SMILES:
Nc1ccc(cc1N)S(=O)(=O)O
InChI:
InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
InChIKey:
FKSRSWQTEJTBMI-UHFFFAOYSA-N

Cite this record

CBID:112159 http://www.chembase.cn/molecule-112159.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-diaminobenzene-1-sulfonic acid
IUPAC Traditional name
3,4-diaminobenzenesulfonic acid
Synonyms
DI-n-BUTYL SEBACATE
CAS Number
7474-78-4
PubChem SID
162097490
PubChem CID
81986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05222775 external link Add to cart Please log in.
Data Source Data ID
PubChem 81986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -4.504836  H Acceptors
H Donor LogD (pH = 5.5) -2.6313865 
LogD (pH = 7.4) -2.8758695  Log P -0.7366804 
Molar Refractivity 46.0813 cm3 Polarizability 17.290384 Å3
Polar Surface Area 106.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
VS1150000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222775 external link
MP Biomedicals Rare Chemical collection

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