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327971-19-7 molecular structure
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1-(thiophene-2-sulfonyl)piperidine-4-carboxylic acid

ChemBase ID: 13153
Molecular Formular: C10H13NO4S2
Molecular Mass: 275.34452
Monoisotopic Mass: 275.0285999
SMILES and InChIs

SMILES:
S(=O)(=O)(c1sccc1)N1CCC(C(=O)O)CC1
Canonical SMILES:
OC(=O)C1CCN(CC1)S(=O)(=O)c1cccs1
InChI:
InChI=1S/C10H13NO4S2/c12-10(13)8-3-5-11(6-4-8)17(14,15)9-2-1-7-16-9/h1-2,7-8H,3-6H2,(H,12,13)
InChIKey:
UHLPQMBGBPAJFX-UHFFFAOYSA-N

Cite this record

CBID:13153 http://www.chembase.cn/molecule-13153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(thiophene-2-sulfonyl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(thiophene-2-sulfonyl)piperidine-4-carboxylic acid
Synonyms
1-(2-Thienylsulfonyl)piperidine-4-carboxylic acid
1-(Thiophene-2-sulfonyl)-piperidine-4-carboxylic acid
CAS Number
327971-19-7
MDL Number
MFCD01925604
PubChem SID
160976460
PubChem CID
2770155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2770155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7479784  H Acceptors
H Donor LogD (pH = 5.5) -0.70627403 
LogD (pH = 7.4) -2.2393253  Log P 1.0461773 
Molar Refractivity 62.6569 cm3 Polarizability 25.290308 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133 - 135°C expand Show data source
Partition Coefficient
0.147 expand Show data source
Hydrophobicity(logP)
0.734 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
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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