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73300-79-5 molecular structure
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(E)-(ethyl 2-(4-chlorophenyl)ethene-1-sulfonate)

ChemBase ID: 288746
Molecular Formular: C10H11ClO3S
Molecular Mass: 246.71054
Monoisotopic Mass: 246.01174289
SMILES and InChIs

SMILES:
Clc1ccc(/C=C/S(=O)(=O)OCC)cc1
Canonical SMILES:
CCOS(=O)(=O)/C=C/c1ccc(cc1)Cl
InChI:
InChI=1S/C10H11ClO3S/c1-2-14-15(12,13)8-7-9-3-5-10(11)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKey:
TXIYKNQWCNDXKD-BQYQJAHWSA-N

Cite this record

CBID:288746 http://www.chembase.cn/molecule-288746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-(ethyl 2-(4-chlorophenyl)ethene-1-sulfonate)
IUPAC Traditional name
(E)-(ethyl 2-(4-chlorophenyl)ethenesulfonate)
Synonyms
(E)-Ethyl 2-(4-chlorophenyl)ethenesulfonate
CAS Number
73300-79-5
PubChem SID
180674277
PubChem CID
12549387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD211955 Please log in.
Data Source Data ID
PubChem 12549387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7139266  LogD (pH = 7.4) 2.7139266 
Log P 2.7139266  Molar Refractivity 60.4927 cm3
Polarizability 24.292648 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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