Home > Compound List > Compound details
29836-10-0 molecular structure
click picture or here to close

4-methylbenzene-1-sulfonic acid; [(3aR,4R,6R,6aR)-6-amino-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol

ChemBase ID: 133432
Molecular Formular: C15H23NO7S
Molecular Mass: 361.41062
Monoisotopic Mass: 361.11952308
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N)CO)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)O.OC[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)N
InChI:
InChI=1S/C8H15NO4.C7H8O3S/c1-8(2)12-5-4(3-10)11-7(9)6(5)13-8;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10H,3,9H2,1-2H3;2-5H,1H3,(H,8,9,10)/t4-,5-,6-,7-;/m1./s1
InChIKey:
PMPFITJXVRJPKJ-QKVQOOBNSA-N

Cite this record

CBID:133432 http://www.chembase.cn/molecule-133432.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1-sulfonic acid; [(3aR,4R,6R,6aR)-6-amino-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
IUPAC Traditional name
[(3aR,4R,6R,6aR)-6-amino-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol; toluenesulfonic acid
Synonyms
2,3-O-Isopropylidene-β-D-ribofuranosylamine p-toluenesulfonate salt
CAS Number
29836-10-0
MDL Number
MFCD00058116
PubChem SID
162227709
PubChem CID
71308670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I8628 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.584424  H Acceptors
H Donor LogD (pH = 5.5) -3.000907 
LogD (pH = 7.4) -1.3093069  Log P -0.70666146 
Molar Refractivity 43.8254 cm3 Polarizability 18.325281 Å3
Polar Surface Area 73.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C 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