Home > Compound List > Compound details
20275-18-7 molecular structure
click picture or here to close

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

ChemBase ID: 10962
Molecular Formular: C12H15NO5S
Molecular Mass: 285.3162
Monoisotopic Mass: 285.06709359
SMILES and InChIs

SMILES:
S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1ccc(cc1)C
Canonical SMILES:
OC1CC(N(C1)S(=O)(=O)c1ccc(cc1)C)C(=O)O
InChI:
InChI=1S/C12H15NO5S/c1-8-2-4-10(5-3-8)19(17,18)13-7-9(14)6-11(13)12(15)16/h2-5,9,11,14H,6-7H2,1H3,(H,15,16)
InChIKey:
UAFPTDLCLKLJKA-UHFFFAOYSA-N

Cite this record

CBID:10962 http://www.chembase.cn/molecule-10962.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
IUPAC Traditional name
4-hydroxy-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
Synonyms
4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid
CAS Number
20275-18-7
MDL Number
MFCD00215527
PubChem SID
160974269
PubChem CID
296099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 296099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1298273  H Acceptors
H Donor LogD (pH = 5.5) -1.8548334 
LogD (pH = 7.4) -2.9689033  Log P 0.48808956 
Molar Refractivity 67.7393 cm3 Polarizability 27.1008 Å3
Polar Surface Area 94.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157 - 159 °C 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