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33045-53-3 molecular structure
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ethyl 2-methoxy-5-sulfamoylbenzoate

ChemBase ID: 288431
Molecular Formular: C10H13NO5S
Molecular Mass: 259.27892
Monoisotopic Mass: 259.05144352
SMILES and InChIs

SMILES:
O=C(OCC)c1cc(S(=O)(=O)N)ccc1OC
Canonical SMILES:
CCOC(=O)c1cc(ccc1OC)S(=O)(=O)N
InChI:
InChI=1S/C10H13NO5S/c1-3-16-10(12)8-6-7(17(11,13)14)4-5-9(8)15-2/h4-6H,3H2,1-2H3,(H2,11,13,14)
InChIKey:
ZQSFLXDMGBSJKV-UHFFFAOYSA-N

Cite this record

CBID:288431 http://www.chembase.cn/molecule-288431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-methoxy-5-sulfamoylbenzoate
IUPAC Traditional name
ethyl 2-methoxy-5-sulfamoylbenzoate
Synonyms
Ethyl 2-methoxy-5-sulfamoylbenzoate
CAS Number
33045-53-3
MDL Number
MFCD09953247
PubChem SID
180673962
PubChem CID
118391

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118391 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.162784  H Acceptors
H Donor LogD (pH = 5.5) 0.78188187 
LogD (pH = 7.4) 0.7812265  Log P 0.7818902 
Molar Refractivity 61.453 cm3 Polarizability 24.499683 Å3
Polar Surface Area 95.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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