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106058-86-0 molecular structure
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1-(4-methylbenzenesulfonyl)-1H-pyrrole-3-carboxylic acid

ChemBase ID: 22416
Molecular Formular: C12H11NO4S
Molecular Mass: 265.28504
Monoisotopic Mass: 265.04087884
SMILES and InChIs

SMILES:
n1(ccc(c1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)O
InChI:
InChI=1S/C12H11NO4S/c1-9-2-4-11(5-3-9)18(16,17)13-7-6-10(8-13)12(14)15/h2-8H,1H3,(H,14,15)
InChIKey:
UYHPMGMXSFLPOF-UHFFFAOYSA-N

Cite this record

CBID:22416 http://www.chembase.cn/molecule-22416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylbenzenesulfonyl)-1H-pyrrole-3-carboxylic acid
IUPAC Traditional name
1-(4-methylbenzenesulfonyl)pyrrole-3-carboxylic acid
Synonyms
1-[(4-methylphenyl)sulfonyl]-1H-pyrrole-3-carboxylic acid
N-Tosyl-pyrrole-3-carboxylic acid
1-[(4-methylbenzene)sulfonyl]-1H-pyrrole-3-carboxylic acid
1-Tosyl-1H-pyrrole-3-carboxylic acid
CAS Number
106058-86-0
MDL Number
MFCD00145013
PubChem SID
160985723
PubChem CID
2724693

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5430815  H Acceptors
H Donor LogD (pH = 5.5) 0.20328817 
LogD (pH = 7.4) -1.2085581  Log P 2.1535082 
Molar Refractivity 66.1345 cm3 Polarizability 25.905254 Å3
Polar Surface Area 76.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
203 - 205°C expand Show data source
Hydrophobicity(logP)
2.905 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% 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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