Home > Compound List > Compound details
164226087 molecular structure
click picture or here to close

(2H11)cyclohexyl(hydroxy)methanesulfonic acid sodium

ChemBase ID: 170177
Molecular Formular: C7H14NaO4S
Molecular Mass: 217.23843
Monoisotopic Mass: 217.05104921
SMILES and InChIs

SMILES:
C1CCCCC1C(O)S(=O)(=O)O.[Na]
Canonical SMILES:
OC(S(=O)(=O)O)C1CCCCC1.[Na]
InChI:
InChI=1S/C7H14O4S.Na/c8-7(12(9,10)11)6-4-2-1-3-5-6;/h6-8H,1-5H2,(H,9,10,11);
InChIKey:
KJFDHJUZCMBTLQ-UHFFFAOYSA-N

Cite this record

CBID:170177 http://www.chembase.cn/molecule-170177.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H11)cyclohexyl(hydroxy)methanesulfonic acid sodium
IUPAC Traditional name
(2H11)cyclohexyl(hydroxy)methanesulfonic acid sodium
Synonyms
α-Hydroxy-cyclohexanemethanesulfonic Acid-d11 Monosodium Salt
α-Hydroxy-cyclohexanemethanesulfonic Acid-d11 Sodium Salt
PubChem SID
164226087
PubChem CID
71748845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H825167 external link Add to cart
PubChem 71748845 external link
Data Source Data ID Price
TRC
H825167 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.97446454  H Acceptors
H Donor LogD (pH = 5.5) -1.4733559 
LogD (pH = 7.4) -1.4733933  Log P 0.9030085 
Molar Refractivity 43.8264 cm3 Polarizability 18.254992 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H825167 external link
An intermediate in the preparation of labelled Ciclesonide.

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