Home > Compound List > Compound details
51077-01-1 molecular structure
click picture or here to close

1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

ChemBase ID: 11217
Molecular Formular: C12H15NO4S
Molecular Mass: 269.3168
Monoisotopic Mass: 269.07217897
SMILES and InChIs

SMILES:
S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(cc1)C
Canonical SMILES:
OC(=O)C1CCCN1S(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
InChIKey:
CGPHGPCHVUSFFA-UHFFFAOYSA-N

Cite this record

CBID:11217 http://www.chembase.cn/molecule-11217.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
IUPAC Traditional name
tosyl-D-proline
Synonyms
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CAS Number
51077-01-1
MDL Number
MFCD00447113
PubChem SID
160974524
PubChem CID
563461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 563461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2074826  H Acceptors
H Donor LogD (pH = 5.5) -0.63447416 
LogD (pH = 7.4) -1.8083303  Log P 1.6357871 
Molar Refractivity 66.4214 cm3 Polarizability 26.426626 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96 - 98°C expand Show data source
Hydrophobicity(logP)
2.122 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% 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