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54443-97-9 molecular structure
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2-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium

ChemBase ID: 798453
Molecular Formular: C11H13NO4S
Molecular Mass: 255.29022
Monoisotopic Mass: 255.0565289
SMILES and InChIs

SMILES:
C(CC[n+]1c(oc2c1cccc2)C)S(=O)(=O)[O-]
Canonical SMILES:
Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cccc2
InChI:
InChI=1S/C11H13NO4S/c1-9-12(7-4-8-17(13,14)15)10-5-2-3-6-11(10)16-9/h2-3,5-6H,4,7-8H2,1H3
InChIKey:
VGMUYGXTYXTNNL-UHFFFAOYSA-N

Cite this record

CBID:798453 http://www.chembase.cn/molecule-798453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium
IUPAC Traditional name
2-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium
Synonyms
3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)-1-propanesulfonate
CAS Number
54443-97-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.2740997  H Acceptors
H Donor LogD (pH = 5.5) -5.041896 
LogD (pH = 7.4) -5.041899  Log P -3.8655005 
Molar Refractivity 71.5522 cm3 Polarizability 25.897789 Å3
Polar Surface Area 74.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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