Home > Compound List > Compound details
1076198-40-7 molecular structure
click picture or here to close

8-(methanesulfonylsulfanyl)octanoic acid

ChemBase ID: 172708
Molecular Formular: C9H18O4S2
Molecular Mass: 254.36682
Monoisotopic Mass: 254.06465106
SMILES and InChIs

SMILES:
CS(=O)(=O)SCCCCCCCC(=O)O
Canonical SMILES:
OC(=O)CCCCCCCSS(=O)(=O)C
InChI:
InChI=1S/C9H18O4S2/c1-15(12,13)14-8-6-4-2-3-5-7-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKey:
CLHFYHOFMNNBIY-UHFFFAOYSA-N

Cite this record

CBID:172708 http://www.chembase.cn/molecule-172708.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(methanesulfonylsulfanyl)octanoic acid
IUPAC Traditional name
8-(methanesulfonylsulfanyl)octanoic acid
Synonyms
8-Methanesulfonylsulfanyloctanoic Acid
8-[(Methylsulfonyl)thio]octanoic Acid
8-Methanethiosulfonyl-octanoic Acid
CAS Number
1076198-40-7
PubChem SID
164228618
PubChem CID
29982901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M225875 external link Add to cart
PubChem 29982901 external link
Data Source Data ID Price
TRC
M225875 external link Add to cart Please log in.
Data Source Data ID
PubChem 29982901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 61.4557 cm3 Polarizability 25.19924 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.152716 
H Acceptors H Donor
LogD (pH = 5.5) 0.3309299  LogD (pH = 7.4) -1.3706018 
Log P 1.6944631 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
56-59°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download 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