Home > Compound List > Compound details
1009729-55-8 molecular structure
click picture or here to close

5-sulfanyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid

ChemBase ID: 297175
Molecular Formular: C12H14F3NO4S2
Molecular Mass: 357.3690696
Monoisotopic Mass: 357.03163459
SMILES and InChIs

SMILES:
c1cc(cc(c1)S(=O)(=O)NC(CCCS)C(=O)O)C(F)(F)F
Canonical SMILES:
SCCCC(C(=O)O)NS(=O)(=O)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C12H14F3NO4S2/c13-12(14,15)8-3-1-4-9(7-8)22(19,20)16-10(11(17)18)5-2-6-21/h1,3-4,7,10,16,21H,2,5-6H2,(H,17,18)
InChIKey:
WREJVOFKOYHLDW-UHFFFAOYSA-N

Cite this record

CBID:297175 http://www.chembase.cn/molecule-297175.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-sulfanyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid
IUPAC Traditional name
5-sulfanyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid
Synonyms
S-Methyl-N-[3-(trifluoromethyl)phenylsulfonyl]-DL-homocysteine
CAS Number
1009729-55-8
MDL Number
MFCD06409371
PubChem SID
180682706
PubChem CID
73995156

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H33506 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3629966  H Acceptors
H Donor LogD (pH = 5.5) 0.38639563 
LogD (pH = 7.4) -0.9042754  Log P 2.5093305 
Molar Refractivity 76.7471 cm3 Polarizability 29.758442 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-108°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% 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