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260441-69-8 molecular structure
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1-[(E)-2-phenylethenesulfonyl]piperidine-4-carboxylic acid

ChemBase ID: 238502
Molecular Formular: C14H17NO4S
Molecular Mass: 295.35408
Monoisotopic Mass: 295.08782903
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCC(C(=O)O)CC1)/C=C/c1ccccc1
Canonical SMILES:
OC(=O)C1CCN(CC1)S(=O)(=O)/C=C/c1ccccc1
InChI:
InChI=1S/C14H17NO4S/c16-14(17)13-6-9-15(10-7-13)20(18,19)11-8-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,16,17)/b11-8+
InChIKey:
LAFAILDKFOBJFF-DHZHZOJOSA-N

Cite this record

CBID:238502 http://www.chembase.cn/molecule-238502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(E)-2-phenylethenesulfonyl]piperidine-4-carboxylic acid
IUPAC Traditional name
1-[(E)-2-phenylethenesulfonyl]piperidine-4-carboxylic acid
Synonyms
1-{[2-phenylvinyl]sulfonyl}piperidine-4-carboxylic acid
1-{[(E)-2-phenylvinyl]sulfonyl}piperidine-4-carboxylic acid
CAS Number
260441-69-8
MDL Number
MFCD02658824
PubChem SID
164294412
PubChem CID
885509

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 885509 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7561572  H Acceptors
H Donor LogD (pH = 5.5) -0.42384905 
LogD (pH = 7.4) -1.9612694  Log P 1.3207 
Molar Refractivity 76.1677 cm3 Polarizability 30.018448 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
195 - 197°C expand Show data source
Hydrophobicity(logP)
1.497 expand Show data source
Purity
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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