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130178-54-0 molecular structure
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1-(2-nitrobenzenesulfonyl)piperidine-2-carboxylic acid

ChemBase ID: 113186
Molecular Formular: C12H14N2O6S
Molecular Mass: 314.31436
Monoisotopic Mass: 314.05725718
SMILES and InChIs

SMILES:
S(=O)(=O)(N1C(C(=O)O)CCCC1)c1c([N+](=O)[O-])cccc1
Canonical SMILES:
OC(=O)C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C12H14N2O6S/c15-12(16)10-6-3-4-8-13(10)21(19,20)11-7-2-1-5-9(11)14(17)18/h1-2,5,7,10H,3-4,6,8H2,(H,15,16)
InChIKey:
HBPKKCWUSYDGFM-UHFFFAOYSA-N

Cite this record

CBID:113186 http://www.chembase.cn/molecule-113186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-nitrobenzenesulfonyl)piperidine-2-carboxylic acid
IUPAC Traditional name
1-(2-nitrobenzenesulfonyl)piperidine-2-carboxylic acid
Synonyms
1-[(2-Nitrophenyl)sulfonyl]piperidine-2-carboxylic acid
CAS Number
130178-54-0
MDL Number
MFCD00720132
PubChem SID
162097783
PubChem CID
2769962

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2769962 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5531938  H Acceptors
H Donor LogD (pH = 5.5) -1.3395185 
LogD (pH = 7.4) -2.0021288  Log P 1.5069187 
Molar Refractivity 73.3059 cm3 Polarizability 28.51943 Å3
Polar Surface Area 120.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.185 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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