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80036-89-1 molecular structure
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methyl 4-amino-5-(ethanesulfonyl)-2-methoxybenzoate

ChemBase ID: 87828
Molecular Formular: C11H15NO5S
Molecular Mass: 273.3055
Monoisotopic Mass: 273.06709359
SMILES and InChIs

SMILES:
O=C(c1c(cc(c(c1)S(=O)(=O)CC)N)OC)OC
Canonical SMILES:
COC(=O)c1cc(c(cc1OC)N)S(=O)(=O)CC
InChI:
InChI=1S/C11H15NO5S/c1-4-18(14,15)10-5-7(11(13)17-3)9(16-2)6-8(10)12/h5-6H,4,12H2,1-3H3
InChIKey:
BBWJVKZAKHIKRQ-UHFFFAOYSA-N

Cite this record

CBID:87828 http://www.chembase.cn/molecule-87828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-amino-5-(ethanesulfonyl)-2-methoxybenzoate
IUPAC Traditional name
methyl 4-amino-5-(ethanesulfonyl)-2-methoxybenzoate
Synonyms
Methyl 4-amino-5-(ethylsulfonyl)-2-methoxybenzoate
Methyl 4-amino-5-(ethylsulphonyl)-2-methoxybenzoate
CAS Number
80036-89-1
MDL Number
MFCD07787259
PubChem SID
162074868
PubChem CID
12906443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12906443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.984054  H Acceptors
H Donor LogD (pH = 5.5) 0.3394313 
LogD (pH = 7.4) 0.33943126  Log P 0.3394313 
Molar Refractivity 67.9161 cm3 Polarizability 26.329424 Å3
Polar Surface Area 95.69 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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