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112941-26-1 molecular structure
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methyl 2-(sulfamoylmethyl)benzoate

ChemBase ID: 90019
Molecular Formular: C9H11NO4S
Molecular Mass: 229.25294
Monoisotopic Mass: 229.04087884
SMILES and InChIs

SMILES:
S(=O)(=O)(Cc1ccccc1C(=O)OC)N
Canonical SMILES:
COC(=O)c1ccccc1CS(=O)(=O)N
InChI:
InChI=1S/C9H11NO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)
InChIKey:
DBOUFTHAEAVMJC-UHFFFAOYSA-N

Cite this record

CBID:90019 http://www.chembase.cn/molecule-90019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(sulfamoylmethyl)benzoate
IUPAC Traditional name
methyl 2-(sulfamoylmethyl)benzoate
Synonyms
Methyl 2-[(sulphamoyl)methyl]benzoate
CAS Number
112941-26-1
PubChem SID
162076874
PubChem CID
13958774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 13958774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.457561  H Acceptors
H Donor LogD (pH = 5.5) 0.34488553 
LogD (pH = 7.4) 0.34455293  Log P 0.3448898 
Molar Refractivity 54.8286 cm3 Polarizability 21.975746 Å3
Polar Surface Area 86.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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