Home > Compound List > Compound details
849035-97-8 molecular structure
click picture or here to close

2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}sulfonyl)benzoic acid

ChemBase ID: 12312
Molecular Formular: C17H23NO6S
Molecular Mass: 369.43262
Monoisotopic Mass: 369.12460846
SMILES and InChIs

SMILES:
C(=O)(c1c(cccc1)S(=O)(=O)C1CCN(CC1)C(=O)OC(C)(C)C)O
Canonical SMILES:
O=C(N1CCC(CC1)S(=O)(=O)c1ccccc1C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C17H23NO6S/c1-17(2,3)24-16(21)18-10-8-12(9-11-18)25(22,23)14-7-5-4-6-13(14)15(19)20/h4-7,12H,8-11H2,1-3H3,(H,19,20)
InChIKey:
OFHZVQJKTJTTOH-UHFFFAOYSA-N

Cite this record

CBID:12312 http://www.chembase.cn/molecule-12312.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}sulfonyl)benzoic acid
IUPAC Traditional name
2-[1-(tert-butoxycarbonyl)piperidin-4-ylsulfonyl]benzoic acid
Synonyms
2-{[1-(tert-Butoxycarbonyl)piperidin-4-yl]-sulfonyl}benzoic acid
2-{[1-(t-Butoxycarbonyl)piperidin-4-yl]sulphonyl}benzoic acid
CAS Number
849035-97-8
MDL Number
MFCD04037974
PubChem SID
160975619
PubChem CID
2761099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2888293  H Acceptors
H Donor LogD (pH = 5.5) -1.3385592 
LogD (pH = 7.4) -1.8157722  Log P 1.702467 
Molar Refractivity 92.3033 cm3 Polarizability 36.48113 Å3
Polar Surface Area 100.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
191-193°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

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