Home > Compound List > Compound details
54970-72-8 molecular structure
click picture or here to close

sodium 3,5-dichloro-2-hydroxybenzene-1-sulfonate

ChemBase ID: 74399
Molecular Formular: C6H3Cl2NaO4S
Molecular Mass: 265.04639
Monoisotopic Mass: 263.90267922
SMILES and InChIs

SMILES:
Oc1c(cc(cc1Cl)Cl)S(=O)(=O)O[Na]
Canonical SMILES:
[Na]OS(=O)(=O)c1cc(Cl)cc(c1O)Cl
InChI:
InChI=1S/C6H4Cl2O4S.Na/c7-3-1-4(8)6(9)5(2-3)13(10,11)12;/h1-2,9H,(H,10,11,12);/q;+1/p-1
InChIKey:
NMWCVZCSJHJYFW-UHFFFAOYSA-M

Cite this record

CBID:74399 http://www.chembase.cn/molecule-74399.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3,5-dichloro-2-hydroxybenzene-1-sulfonate
IUPAC Traditional name
sodium 3,5-dichloro-2-hydroxybenzenesulfonate
Synonyms
Sodium 3,5-dichloro-2-hydroxybenzenesulphonate
3,5-Dichloro-2-hydroxybenzenesulphonic acid, sodium salt 99%
CAS Number
54970-72-8
MDL Number
MFCD00009798
PubChem SID
162039318
PubChem CID
3085077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR0987 external link Add to cart Please log in.
Data Source Data ID
PubChem 3085077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.947431  H Acceptors
H Donor LogD (pH = 5.5) 3.24221 
LogD (pH = 7.4) 2.676827  Log P 3.2574 
Molar Refractivity 47.0566 cm3 Polarizability 21.497482 Å3
Polar Surface Area 63.6 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