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1132-17-8 molecular structure
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4-ethoxybenzene-1-sulfonyl chloride

ChemBase ID: 25783
Molecular Formular: C8H9ClO3S
Molecular Mass: 220.67326
Monoisotopic Mass: 219.99609283
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)OCC)Cl
Canonical SMILES:
CCOc1ccc(cc1)S(=O)(=O)Cl
InChI:
InChI=1S/C8H9ClO3S/c1-2-12-7-3-5-8(6-4-7)13(9,10)11/h3-6H,2H2,1H3
InChIKey:
XIWSSFMVSKKXRJ-UHFFFAOYSA-N

Cite this record

CBID:25783 http://www.chembase.cn/molecule-25783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethoxybenzene-1-sulfonyl chloride
IUPAC Traditional name
4-ethoxybenzenesulfonyl chloride
Synonyms
4-Ethoxybenzenesulfonyl chloride
4-Ethoxy-benzenesulfonyl chloride
CAS Number
1132-17-8
MDL Number
MFCD03147322
PubChem SID
160989090
PubChem CID
3688334

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1186855  LogD (pH = 7.4) 2.1186855 
Log P 2.1186855  Molar Refractivity 51.464 cm3
Polarizability 20.78107 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40 - 45°C expand Show data source
Partition Coefficient
2.353 expand Show data source
Hydrophobicity(logP)
0.618 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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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