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106058-85-9 molecular structure
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1-[1-(4-methylbenzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one

ChemBase ID: 74646
Molecular Formular: C13H13NO3S
Molecular Mass: 263.31222
Monoisotopic Mass: 263.06161428
SMILES and InChIs

SMILES:
n1(cc(cc1)C(=O)C)S(=O)(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)C
InChI:
InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3
InChIKey:
NDOSNRLQNYYVKV-UHFFFAOYSA-N

Cite this record

CBID:74646 http://www.chembase.cn/molecule-74646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(4-methylbenzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one
IUPAC Traditional name
1-[1-(4-methylbenzenesulfonyl)pyrrol-3-yl]ethanone
Synonyms
3-Acetyl-1-tosylpyrrole
1-{1-[(4-methylphenyl)sulfonyl]-1H-pyrrol-3-yl}ethanone
1-{1-[(4-methylbenzene)sulfonyl]-1H-pyrrol-3-yl}ethan-1-one
CAS Number
106058-85-9
MDL Number
MFCD00143087
PubChem SID
162039565
PubChem CID
2737787

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.757403  H Acceptors
H Donor LogD (pH = 5.5) 2.053573 
LogD (pH = 7.4) 2.053573  Log P 2.053573 
Molar Refractivity 69.2811 cm3 Polarizability 27.26644 Å3
Polar Surface Area 56.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
83 - 85°C expand Show data source
Partition Coefficient
1.752 expand Show data source
Hydrophobicity(logP)
2.662 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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