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62140-67-4 molecular structure
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methyl 5-(ethanesulfonyl)-2-methoxybenzoate

ChemBase ID: 87827
Molecular Formular: C11H14O5S
Molecular Mass: 258.29086
Monoisotopic Mass: 258.05619455
SMILES and InChIs

SMILES:
O(C)C(=O)c1c(ccc(c1)S(=O)(=O)CC)OC
Canonical SMILES:
COC(=O)c1cc(ccc1OC)S(=O)(=O)CC
InChI:
InChI=1S/C11H14O5S/c1-4-17(13,14)8-5-6-10(15-2)9(7-8)11(12)16-3/h5-7H,4H2,1-3H3
InChIKey:
UUARTHQJSZTOEM-UHFFFAOYSA-N

Cite this record

CBID:87827 http://www.chembase.cn/molecule-87827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(ethanesulfonyl)-2-methoxybenzoate
IUPAC Traditional name
methyl 5-(ethanesulfonyl)-2-methoxybenzoate
Synonyms
Methyl 5-(ethylsulfonyl)-2-methoxybenzoate
METHYL 2-METHOXY-5-(ETHYLSULFONYL)BENZOATE
Methyl 5-(ethylsulphonyl)-2-methoxybenzoate
CAS Number
62140-67-4
4840-63-5
MDL Number
MFCD01317547
PubChem SID
162074867
PubChem CID
6454351

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1683573  LogD (pH = 7.4) 1.1683573 
Log P 1.1683573  Molar Refractivity 63.2157 cm3
Polarizability 25.16332 Å3 Polar Surface Area 69.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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