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MFCD03012024 molecular structure
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N-(4-ethynylphenyl)benzenesulfonamide

ChemBase ID: 40576
Molecular Formular: C14H11NO2S
Molecular Mass: 257.30764
Monoisotopic Mass: 257.0510496
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1ccc(C#C)cc1)c1ccccc1
Canonical SMILES:
C#Cc1ccc(cc1)NS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C14H11NO2S/c1-2-12-8-10-13(11-9-12)15-18(16,17)14-6-4-3-5-7-14/h1,3-11,15H
InChIKey:
VVWSLOVTMNCKFR-UHFFFAOYSA-N

Cite this record

CBID:40576 http://www.chembase.cn/molecule-40576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-ethynylphenyl)benzenesulfonamide
IUPAC Traditional name
N-(4-ethynylphenyl)benzenesulfonamide
Synonyms
N-(4-Ethynylphenyl)benzenesulfonamide
MDL Number
MFCD03012024
PubChem SID
162045339
PubChem CID
3717909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3717909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.968829  H Acceptors
H Donor LogD (pH = 5.5) 2.6104417 
LogD (pH = 7.4) 2.5211484  Log P 2.6117463 
Molar Refractivity 68.0625 cm3 Polarizability 27.758528 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 - 182 °C expand Show data source
180-182°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
>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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