Home > Compound List > Compound details
MFCD00082630 molecular structure
click picture or here to close

2-[4-(propan-2-yl)benzenesulfonyl]acetonitrile

ChemBase ID: 91862
Molecular Formular: C11H13NO2S
Molecular Mass: 223.29142
Monoisotopic Mass: 223.06669966
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C(C)C)CC#N
Canonical SMILES:
CC(c1ccc(cc1)S(=O)(=O)CC#N)C
InChI:
InChI=1S/C11H13NO2S/c1-9(2)10-3-5-11(6-4-10)15(13,14)8-7-12/h3-6,9H,8H2,1-2H3
InChIKey:
SIIXKRNTWBNFPO-UHFFFAOYSA-N

Cite this record

CBID:91862 http://www.chembase.cn/molecule-91862.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(propan-2-yl)benzenesulfonyl]acetonitrile
IUPAC Traditional name
2-(4-isopropylbenzenesulfonyl)acetonitrile
Synonyms
4-Isopropylbenzenesulphonylacetonitrile 98%
MDL Number
MFCD00082630
PubChem SID
162078560
PubChem CID
577240

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8000 external link Add to cart Please log in.
Data Source Data ID
PubChem 577240 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.634369  H Acceptors
H Donor LogD (pH = 5.5) 2.0510633 
LogD (pH = 7.4) 2.0510633  Log P 2.0510633 
Molar Refractivity 59.0673 cm3 Polarizability 23.44077 Å3
Polar Surface Area 57.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/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