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81454-02-6 molecular structure
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4-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid

ChemBase ID: 42632
Molecular Formular: C14H13NO5S
Molecular Mass: 307.32172
Monoisotopic Mass: 307.05144352
SMILES and InChIs

SMILES:
S(=O)(=O)(n1cc(cc1)C(=O)CCC(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)CCC(=O)c1ccn(c1)S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C14H13NO5S/c16-13(6-7-14(17)18)11-8-9-15(10-11)21(19,20)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,17,18)
InChIKey:
VNZRUVRYEKLZAR-UHFFFAOYSA-N

Cite this record

CBID:42632 http://www.chembase.cn/molecule-42632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid
IUPAC Traditional name
4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
Synonyms
4-oxo-4-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]butanoic acid
4-Oxo-4-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-butanoic acid
CAS Number
81454-02-6
MDL Number
MFCD03791247
PubChem SID
162047395
PubChem CID
2764521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1112192  H Acceptors
H Donor LogD (pH = 5.5) -0.995209 
LogD (pH = 7.4) -2.0947871  Log P 1.3650142 
Molar Refractivity 75.1332 cm3 Polarizability 29.768362 Å3
Polar Surface Area 93.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124 - 127 °C expand Show data source
124-127°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
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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