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1562-40-9 molecular structure
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3-(2-chloroethanesulfonyl)propanamide

ChemBase ID: 234111
Molecular Formular: C5H10ClNO3S
Molecular Mass: 199.6558
Monoisotopic Mass: 199.00699187
SMILES and InChIs

SMILES:
S(=O)(=O)(CCCl)CCC(=O)N
Canonical SMILES:
ClCCS(=O)(=O)CCC(=O)N
InChI:
InChI=1S/C5H10ClNO3S/c6-2-4-11(9,10)3-1-5(7)8/h1-4H2,(H2,7,8)
InChIKey:
XWTOTNHGSMIASZ-UHFFFAOYSA-N

Cite this record

CBID:234111 http://www.chembase.cn/molecule-234111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chloroethanesulfonyl)propanamide
IUPAC Traditional name
3-(2-chloroethanesulfonyl)propanamide
Synonyms
3-[(2-chloroethyl)sulfonyl]propanamide
CAS Number
1562-40-9
MDL Number
MFCD00181942
PubChem SID
164290021
PubChem CID
3852690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09073 external link Add to cart Please log in.
Data Source Data ID
PubChem 3852690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.83804  H Acceptors
H Donor LogD (pH = 5.5) -1.4240501 
LogD (pH = 7.4) -1.42405  Log P -1.42405 
Molar Refractivity 41.9029 cm3 Polarizability 17.356014 Å3
Polar Surface Area 77.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
139 - 141°C expand Show data source
Hydrophobicity(logP)
-1.383 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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