Home > Compound List > Compound details
133034-00-1 molecular structure
click picture or here to close

(3R)-1-(4-methylbenzenesulfonyl)pyrrolidin-3-ol

ChemBase ID: 149399
Molecular Formular: C11H15NO3S
Molecular Mass: 241.3067
Monoisotopic Mass: 241.07726435
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)N1CC[C@H](C1)O
Canonical SMILES:
O[C@@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C11H15NO3S/c1-9-2-4-11(5-3-9)16(14,15)12-7-6-10(13)8-12/h2-5,10,13H,6-8H2,1H3/t10-/m1/s1
InChIKey:
GOIRRXGVYYWCGC-SNVBAGLBSA-N

Cite this record

CBID:149399 http://www.chembase.cn/molecule-149399.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-1-(4-methylbenzenesulfonyl)pyrrolidin-3-ol
IUPAC Traditional name
(3R)-1-(4-methylbenzenesulfonyl)pyrrolidin-3-ol
Synonyms
N-(para-Tolylsulfonyl)-(R)-3-pyrrolidinol
1-(p-Tosyl)-(R)-(-)-3-pyrrolidinol
N-(对甲苯磺酰基)-(R)-3-吡咯烷醇
1-(对甲苯磺酰基)-(R)-(-)-3-吡咯烷醇
CAS Number
133034-00-1
MDL Number
MFCD02683437
PubChem SID
162243564
24877862
PubChem CID
16216944

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
532150 external link Add to cart Please log in.
Data Source Data ID
PubChem 16216944 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.794007  H Acceptors
H Donor LogD (pH = 5.5) 0.79814994 
LogD (pH = 7.4) 0.79814994  Log P 0.79814994 
Molar Refractivity 61.9094 cm3 Polarizability 24.649334 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61-65 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -26.5°, c = 1 in methanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C11H15NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 532150 external link
Packaging
1 g in glass bottle

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