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6334-01-6 molecular structure
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4-(ethanesulfonyl)aniline

ChemBase ID: 243727
Molecular Formular: C8H11NO2S
Molecular Mass: 185.24344
Monoisotopic Mass: 185.0510496
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(N)cc1)CC
Canonical SMILES:
CCS(=O)(=O)c1ccc(cc1)N
InChI:
InChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3
InChIKey:
CBJKYWQOFCTMLG-UHFFFAOYSA-N

Cite this record

CBID:243727 http://www.chembase.cn/molecule-243727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(ethanesulfonyl)aniline
IUPAC Traditional name
4-(ethanesulfonyl)aniline
Synonyms
4-(ethylsulfonyl)aniline
CAS Number
6334-01-6
MDL Number
MFCD01670261
PubChem SID
164299637
PubChem CID
22795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11894 external link Add to cart Please log in.
Data Source Data ID
PubChem 22795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.49351943  LogD (pH = 7.4) 0.49362424 
Log P 0.49362558  Molar Refractivity 49.4276 cm3
Polarizability 19.295015 Å3 Polar Surface Area 60.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
194 - 196°C expand Show data source
Hydrophobicity(logP)
0.503 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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