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MFCD06357881 molecular structure
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5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)benzoic acid

ChemBase ID: 240029
Molecular Formular: C15H20N2O5S
Molecular Mass: 340.3947
Monoisotopic Mass: 340.10929275
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCOCC1)c1cc(c(N2CCCC2)cc1)C(=O)O
Canonical SMILES:
OC(=O)c1cc(ccc1N1CCCC1)S(=O)(=O)N1CCOCC1
InChI:
InChI=1S/C15H20N2O5S/c18-15(19)13-11-12(3-4-14(13)16-5-1-2-6-16)23(20,21)17-7-9-22-10-8-17/h3-4,11H,1-2,5-10H2,(H,18,19)
InChIKey:
DOCGCIMQYBQMOA-UHFFFAOYSA-N

Cite this record

CBID:240029 http://www.chembase.cn/molecule-240029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)benzoic acid
IUPAC Traditional name
5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)benzoic acid
Synonyms
5-(morpholin-4-ylsulfonyl)-2-pyrrolidin-1-ylbenzoic acid
MDL Number
MFCD06357881
PubChem SID
164295939
PubChem CID
2512670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11101 external link Add to cart Please log in.
Data Source Data ID
PubChem 2512670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1620154  H Acceptors
H Donor LogD (pH = 5.5) -0.37621513 
LogD (pH = 7.4) -2.0800982  Log P 0.9795525 
Molar Refractivity 86.3096 cm3 Polarizability 33.143635 Å3
Polar Surface Area 87.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
140 - 142°C expand Show data source
Hydrophobicity(logP)
2.251 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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